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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL204656
CHEMBL204656
Compound Name ELVITEGRAVIR
ChEMBL Synonyms JTK-303 | ELVITEGRAVIR | GS-9137
Max Phase 4 (Approved)
Trade Names
Molecular Formula C23H23ClFNO5

Additional synonyms for CHEMBL204656 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2N(C=C(C(=O)O)C(=O)c2cc1Cc3cccc(Cl)c3F)[C@H](CO)C(C)C
Standard InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22( ...
Download InChI
Standard InChI Key JUZYLCPPVHEVSV-LJQANCHMSA-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


CHEMBL204656

Molecule Features

CHEMBL204656 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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
Human immunodeficiency virus type 1 integrase inhibitor Human immunodeficiency virus type 1 integrase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HIV INFECTIONSD015658EFO:0000764HIV INFECTION4ClinicalTrials
VIRUS DISEASESD014777EFO:0000763VIRAL DISEASE4ATC
HIV INFECTIONSD015658EFO:0000180HIV-1 INFECTION4DailyMed

Clinical Data

ClinicalTrials.gov ELVITEGRAVIR
The Cochrane Collaboration ELVITEGRAVIR

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL204656. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
447.9 447.1249 4.67 7 87.07 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.44 - 3.26 1.2 2 31 0.6

Structural Alerts

There are 2 structural alerts for CHEMBL204656. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AX - Other antivirals
J05AX11 - elvitegravir

ChemSpider ChemSpider:JUZYLCPPVHEVSV-LJQANCHMSA-N
DailyMed elvitegravir
Wikipedia Elvitegravir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL204656



BindingDB 50183273
ChEBI 72289
DrugBank DB09101
DrugCentral 4300
eMolecules 32176421
FDA SRS 4GDQ854U53
IBM Patent System A8D44054EECAD1DD8B3D24F4EC269E1A
LINCS LSM-5647
MolPort MolPort-009-679-398
Nikkaji J2.543.801I
PDBe ELV
PubChem 5277135
PubChem: Drugs of the Future 12015964
PubChem: Thomson Pharma 16816905
Selleck Elvitegravir
SureChEMBL SCHEMBL726252
ZINC ZINC000013682481

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