Molecules of interest in the fight against COVID-19

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Written by

Suzanna Ward

Posted on

March 26, 2020

At the CCDC we have been deeply saddened by the devastating impact that COVID-19 has had around the world. During these difficult times it has, however, been heart-warming to see the scientific community coming together to try to find a cure and a vaccine.

Please note: these molecules are still being investigated and are not currently approved for treatment. This article presents early stage research for information only, and is not intended to give any medical advice.
Blog last updated 12th January 2022
  • New molecules and additional structures added
  • Cross-link to related blog added.
Various teams at the CCDC are already working on several ideas to support global COVID-19 efforts and have been delighted to hear from some of our users about research they are doing using the Cambridge Structural Database (CSD) and our software to help fight the COVID-19 pandemic. Amazingly there are already several potential vaccines and small molecule drug candidates for COVID-19 and so we thought we would seek out some of these structures in the CSD in case they are of use to others. Each individual structure is freely available in the CSD with curated chemical information such as a 2D diagram as well as the underlying dataset with coordinates from our free Access Structures service. The table at the bottom of this page shows some of the structures we have found in the CSD so far.

About the data

For structures where we have identified that the compound is being investigated as a potential candidate, we have also added additional text in the bioactivity field to make the structures as easy as possible for users to find. For example, CSD Refcode DOHVED now has “Favipiravir was investigated in 2020 as a potential candidate to target COVID-19 (coronavirus)” added to the bioactivity field in the CSD. You can also use the CSD to find similar structures, for example a similarity search for Chloroquine results in 26 hits with a number of the similar structures already having known bioactivity, these include CSD Refcode GOMRIJ which is an active anti-malarial aminoquinoline, CSD Refcode LURGUA which is a potent bisquinoline anti-malarial agent and CSD Refcode BIDSIS which has antitumour and antimycobacterial activity. If you would like more information about how to perform similarity searches using our advanced online WebCSD search system we have a number of FAQs to help to get you started including: Note: you can now access the structures through the COVID-19 drug subset on our desktop software, and in the CSD-Python API. Learn more here. .

Keep in touch and get involved

We will try to keep up with research activities to help ensure the CSD is as informative as possible. If you spot a new candidate small molecule structure then you can tweet us using @ccdc_cambridge or email us on to let us know. Anyone can also freely search the CSD based on a Drug Name on our Access Structures service where they can also download the associated CIF. Do let us know if you are using the CSD and software to help fight COVID-19, or if you want to collaborate with us get in touch using . .You may also be interested in our other blogs on COVID-19. . These structures are of interest in early stage research only. This article is not to be taken as medical advice. . Other structures of interest to COVID-19 based on research papers are listed below:
Drug candidate CSD Refcode Source of interest
Clofazimine DAKXUI Nature article
Astemizole ZENREP Nature article
Apilimod CARCAC Nature article
8-(3-Chlorostyryl)caffeine KASVUW Nature article
Tretinoin VITAAC01 Nature article
Acitretin NAZLAC01 Nature article
Zuclopenthixol CLPNXA Virtual and In Vitro Antiviral Screening Revive Therapeutic Drugs for COVID-19  
Ambroxol FIYBEV Virtual and In Vitro Antiviral Screening Revive Therapeutic Drugs for COVID-19
Amodiaquine GIWLII01 Virtual and In Vitro Antiviral Screening Revive Therapeutic Drugs for COVID-19
rac-Nebivolol hydrochloride WEBCEL01 Virtual and In Vitro Antiviral Screening Revive Therapeutic Drugs for COVID-19
Vorinostat IQILAW Virtual and In Vitro Antiviral Screening Revive Therapeutic Drugs for COVID-19
Isoxsuprine hydrochloride BAHFAR01 Virtual and In Vitro Antiviral Screening Revive Therapeutic Drugs for COVID-19
Ciprofloxacin COVPIN01 Ciprofloxacin and moxifloxacin article
Azithromycin and ciprofloxacin article
Moxifloxacin hydrochloride ABABIQ Scientific Report 
Ganciclovir UGIVAI01 J. Thorac Imaging article 
Bepridil hydrochloride CEZBAK DOI:10.1073/pnas.2012201118 
Pimozide perchlorate PIMOZD DOI:10.1073/pnas.2012201118
Rimonabant RIFBAL DOI:10.1073/pnas.2012201118
Zopiclone CUHNEY23 DOI:10.1073/pnas.2012201118
Saquinavir chloride WUTSUB DOI:10.1073/pnas.2012201118
Clemastine hydrogen fumarate CLEMAS02 DOI:10.1073/pnas.2012201118
Metixene hydrochloride METHIX10 DOI:10.1073/pnas.2012201118
Duloxetine hydrochloride MUCDUK DOI:10.1073/pnas.2012201118
Donepezil SUBTIS DOI: 10.1007/s00406-020-01231-x 
Decitabine EYOJUZ
Tramadol BUFPAV DOI: 10.1016/j.mehy.2020.110468 
Emtricitabine HAKJIM DOI:10.1093/ofid/ofaa455
Tenofovir disoproxil (fumaric acid) DUXSAR DOI:10.1093/ofid/ofaa455
Tenofovir alafenamide BUKQOQ DOI: 10.1093/ofid/ofaa455 
Fluoxetine hydrochloride FUDCOW DOI: 10.1111/bph.15418
Ifenprodil KAHFAB DOI: 10.1126/science.abf7945
Tolperisone hydrochloride SIFGIY DOI: 10.1126/science.abf7945
Disulfiram ETHUSS DOI: 10.1016/j.mencom.2020.07.004
Salinomycin (benzylammonium salinomycinate) IYIJIL DOI: 10.1038/s41586-021-03491-6
Amantadine BASCOQ DOI: 10.1016/j.mehy.2020.109755
Quercetin monohydrate AKIJEK DOI: 10.1186/s12950-021-00268-6
Asunaprevir MIYWOI DOI: 10.1016/j.lfs.2020.117652
Bromhexine hydrochloride CUXYID DOI: 10.26633/RPSP.2020.40
Resveratrol DALGON DOI: 10.1080/07391102.2020.1762743 
E)-1-(2,4-di­chloro­phen­yl)-3-[4-(morpholin-4-yl)phen­yl]prop-2-en-1-one TACXOO DOI: 10.1107/S2053229620014217 
Fenofibrate TADLIU DOI: 10.1080/20905068.2020.1785144 
Apremilast (benzoic acid) BOVNUY DOI: 10.1111/dth.13961 
Raloxifene (hydrochloride) SAQYIR DOI: 10.21873/invivo.12135 
Telaprevir LERJID DOI: 10.1016/j.compbiomed.2020.104186 
Sitagliptin phosphate URAWUH DOI: 10.1016/j.mehy.2020.110111 
Budesonide RHBUXP10 / SHBUXP10 DOI: 10.1211/PJ.2020.20208609
Bicalutamide JAYCES DOI: 10.1038/s41598-020-77794-5 
Tizoxanide HEVZAL DOI: 10.1038/s41598-020-71634-2 
Voriconazole CEXMAU DOI: 10.1186/s13054-021-03568-8
Dutasteride SONPAO02 DOI: 10.7759/cureus.13047
Enzalutamide YEXGEQ
2-Deoxy-d-glucose BECGUL01 DOI: 10.1080/09553002.2020.1818865
Halofantrine hydrochloride SATRAG DOI: 10.1038/s41467-021-23328-0
Mitoguazone sulfate FEMPAO DOI: 10.1038/s41467-021-23328-0
22,23-dihydro-avermectin B1a  (Main ivermectin component) BIFYOF DOI: 10.1016/j.eclinm.2021.100959
Liothyronine TITHYN10 DOI: 10.1186/s13054-020-02934-2
Mycophenolate Mofetil WAJYUC DOI: 10.1126/sciadv.abh3032
Trimethoprim AMXBPM DOI: 10.1126/sciadv.abh3032
Enalaprilat CIYNIH DOI: 10.1126/sciadv.abh3032
Moexipril hydrochloride DOQBUI DOI: 10.1126/sciadv.abh3032
bazedoxifene acetate IZOJUF DOI: 10.1021/acs.chemmater.1c00584
Pentoxifylline JAKGEH DOI: 10.1111/crj.13363
Theophylline THEOPH05 DOI: 10.1111/crj.13363
Dihydromyricetin SIMVOA DOI: 10.1016/j.phymed.2021.153704
Artemisinin QNGHSU DOI: 10.1038/s41598-021-93361-y
Nafamostat mesylate HAMJAK DOI: 10.1128/AAC.00754-20
Blonanserin MUSRUN DOI: 10.1073/pnas.2024302118
Hypericin pyridinium PIRLUX DOI: 10.1073/pnas.2024302118
Emodin ETANIY DOI: 10.1073/pnas.2024302118
N4-Hydroxycytidine BAMYEX DOI: 10.1038/s41467-021-23328-0
Metenkefalin FABJIB
triglycidyl isocyanurate QEVVUI DOI: 10.1126/science.abf7945
Pterostilbene QAHWUU DOI: 10.3390/v13071335
Sulfasalazine QIJZOY DOI: 10.1126/sciadv.abh3032
Additional structures identified from 'Global Coronavirus COVID-19 Clinical Trial Tracker' ( by Cytel Every structure in the table below can be accessed freely by searching for the CSD Refcode in our Access Structures service - 
Drug Candidate CSD Refcode
Tranexamic acid AMMCHC10
Dipyridamole BIRKES01
Naproxen COYRUD
Celecoxib DIBBUL
Colchicine DIHSAO (S enantiomer)
Zidovudine FIXGAU
Azvudine HAMCOP
Fingolimod HUCHEU
Camostat JAMREU
Valsartan KIPLIG
Ciclesonide KOJPIJ - solvate EMIQAU, EMIQEY
Pirfenidone KOMJOO
Dexmedetomidine LADTIT
Vitamin c LASCAC
Mefloquine LEBYAT
Tranilast MCMYAN
Methylprednisolone MTHPRG
Acetylcysteine NALCYS
losartan OCAHAC
Azithromycin PILQIN, PILQUZ
Ebastine QATJIF
Sildenafil QEGTUT
Levamisole SAWJIJ
Nadolol TAYGAC
Itraconazole TEHZIP
Tetrandrine TETRIN11
Thalidomide THALID01
Alpha lipoic acid THOCAR
Lenflunomide VIFQIL
Imatinib mesilate XAVTOF
Tacrolimus FINWEE
Dapagliflozin CIMNUJ, CINSEZ
Hydrocorisone CORTSL, CORTMS
Simvastatin EJEQAL
Sirolimus RAPMCN
Spironolactone ATPRCL01
Indomethacin INDMET
Telmisartan XUYHOO (01)
Famotidine FOGVIG (01-08)
Doxycycline LATQAA - 02 (monohydrate)
Diltiazem GAJKAG
Niclosamide HEBFUR - 01
Atazanavir LISTEP, (also LUQRAS, LUQREW)
Trifluoprazine ZZMHQ
Chlorpromazine , chlorpromazine CPROMZ, 01
Captopril MCPRPL, 01
Etoposide LEZREO
Almitrine KEHBAA
Estradiol ESOURE12
Prazosin WAHJAR
Methotrexate DOJZAD, DOJZAD01
Isotretinoin TUDSIU
Atovaquorine UMOMAL (-03)
Trihexyphenidyl THEXPL
Ramipril QOQWAU
Cyclosporine DEKSAN
Cotrimoxazole SMZTMP
Verapamil CURHOM
Amiodarone DUTRUF
Moxidectin GETBOW
Artesunate FAHFAV
Colchicine PALYOQ
Melatonin MELATN
Clevudine TEYDAC05
Clavulanate BICLAV10 (Benzyl ester)
Losartan potassium MOPHAA
Bismuth Potassium Citrate REGSUS
Oseltamivir WETLOY (Phosphate)
Amoxicillin AMOXCT10 (zwitterionic, trihydrate)
Metformin ETIVUY (N,N-Dimethylbiguanidium bromide) JAMRIY (N,N-Dimethylbiguanide hydrochloride)
Noscapine PUJMOX (rac-β-Noscapine) BOVPUA (rac-α-Noscapine)

Raltegravir potassium

The articles we used to compile this list so far are:


COVID-19 (12)

CSD (100)

WebCSD (19)