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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201187
CHEMBL1201187
Compound Name MARAVIROC
ChEMBL Synonyms UK-427857 | Rel-Maraviroc | Selzentry | MARAVIROC
Max Phase 4 (Approved)
Trade Names Selzentry
Molecular Formula C29H41F2N5O

Additional synonyms for CHEMBL1201187 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4C ...
Download SMILES
Standard InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9- ...
Download InChI
Standard InChI Key GSNHKUDZZFZSJB-QYOOZWMWSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1201187

Molecule Features

CHEMBL1201187 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:Y Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
C-C chemokine receptor type 5 antagonist C-C chemokine receptor type 5 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HIV INFECTIONSD015658EFO:0000764HIV INFECTION3ClinicalTrials
AIDS DEMENTIA COMPLEXD015526EFO:0002608AIDS DEMENTIA2ClinicalTrials
HIV INFECTIONSD015658EFO:0000180HIV-1 INFECTION3ClinicalTrials
VIRUS DISEASESD014777EFO:0000763VIRAL DISEASE4ATC
GRAFT VS HOST DISEASED006086EFO:0004599ACUTE GRAFT VS. HOST DISEASE2ClinicalTrials
HIVD006678EFO:0000180HIV-1 INFECTION4DailyMed
DailyMed
DailyMed
ACQUIRED IMMUNODEFICIENCY SYNDROMED000163EFO:0000765AIDS3ClinicalTrials
ARTHRITIS, RHEUMATOIDD001172EFO:0000685RHEUMATOID ARTHRITIS2ClinicalTrials
HYPERTRIGLYCERIDEMIAD015228EFO:0004211HYPERTRIGLYCERIDEMIA1ClinicalTrials

Clinical Data

ClinicalTrials.gov MARAVIROC
The Cochrane Collaboration MARAVIROC

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 CHEMBL1201187. 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
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 1.000
CHEMBL240 HERG Homo sapiens 0.960

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 1.000
CHEMBL240 HERG Homo sapiens 0.986
CHEMBL5335 Baculoviral IAP repeat-containing protein 3 Homo sapiens 0.937

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
513.7 513.3279 3.92 8 63.05 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.24 5.3 2.78 2 37 0.58

Structural Alerts

There are 1 structural alerts for CHEMBL1201187. 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
J05AX09 - maraviroc

ChemSpider ChemSpider:GSNHKUDZZFZSJB-QYOOZWMWSA-N
DailyMed maraviroc
Wikipedia Maraviroc

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201187



BindingDB 50334986
ChEBI 63608
DrugBank DB04835
eMolecules 32275895
EPA CompTox Dashboard DTXSID8048949
FDA SRS MD6P741W8A
IBM Patent System 006CA272E83FB533F7E75462766FD1C1
MolPort MolPort-020-005-896
PDBe MRV
PubChem: Drugs of the Future 12015618
PubChem: Thomson Pharma 16284914
SureChEMBL SCHEMBL51991
ZINC ZINC000100003902

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