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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2095208
CHEMBL2095208
Compound Name COBICISTAT
ChEMBL Synonyms COBICISTAT | TYBOST
Max Phase 4 (Approved)
Trade Names TYBOST
Molecular Formula C40H53N7O5S2

Additional synonyms for CHEMBL2095208 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](C ...
Download SMILES
Standard InChI InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(4 ...
Download InChI
Standard InChI Key ZCIGNRJZKPOIKD-CQXVEOKZSA-N

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2095208

Molecule Features

CHEMBL2095208 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cytochrome P450 3A inhibitor Cytochrome P450 3A DOI DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HIV InfectionsD015658EFO:0000180HIV-1 infection4ClinicalTrials
DailyMed
HIV InfectionsD015658EFO:0000764HIV infection4ClinicalTrials
DailyMed
Insulin ResistanceD007333EFO:0002614insulin resistance1ClinicalTrials
Acquired Immunodeficiency SyndromeD000163EFO:0000765AIDS3ClinicalTrials
MalariaD008288EFO:0001068malaria1ClinicalTrials

Clinical Data

ClinicalTrials.gov COBICISTAT
The Cochrane Collaboration COBICISTAT

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
776 775.355 6 19 138.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 2 12 3 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.86 7.11 2.21 2.03 4 54 0.11

Structural Alerts

There are 3 structural alerts for CHEMBL2095208. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AX - Other therapeutic products
V03AX03 - cobicistat

ChemSpider ChemSpider:ZCIGNRJZKPOIKD-CQXVEOKZSA-N
DailyMed cobicistat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2095208



BindingDB 50447471
ChEBI 72291
ChemicalBook CB62627692
DrugBank DB09065
DrugCentral 4299
EPA CompTox Dashboard DTXSID00143269
FDA SRS LW2E03M5PG
Guide to Pharmacology 7535
IBM Patent System FC7537CDB855E8B013104BF524D99740
LINCS LSM-45771
MolPort MolPort-035-395-741
Nikkaji J3.033.505H
PharmGKB PA166165092
PubChem 25151504
PubChem: Thomson Pharma 57245301
Selleck cobicistat-gs-9350
SureChEMBL SCHEMBL2736227
ZINC ZINC000085537014

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZCIGNRJZKPOIKD-CQXVEOKZSA-N spacer
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