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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1688243
CHEMBL1688243
Compound Name INCB-9471
ChEMBL Synonyms INCB-9471
Max Phase 2
Trade Names
Molecular Formula C30H40F3N5O2

Additional synonyms for CHEMBL1688243 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCO[C@@H]1Cc2cc(ccc2[C@H]1N3CCN(C[C@@H]3C)C4(C)CCN(CC4)C(=O) ...
Download SMILES
Standard InChI InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8 ...
Download InChI
Standard InChI Key ZMCJFJZOSKEMOM-DNKZPPIMSA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1688243

Molecule Features

CHEMBL1688243 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials

Clinical Data

ClinicalTrials.gov INCB-9471
The Cochrane Collaboration INCB-9471

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 CHEMBL1688243. 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
CHEMBL3676 C-C chemokine receptor type 5 Mus musculus 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 1.000
CHEMBL3676 C-C chemokine receptor type 5 Mus musculus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.630

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
559.7 559.3134 4.82 5 61.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 1 7 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.68 2.07 1.7 2 40 0.52

Structural Alerts

There are no structural alerts for CHEMBL1688243

Compound Cross References

ChemSpider ChemSpider:ZMCJFJZOSKEMOM-DNKZPPIMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1688243



BindingDB 50339033
DrugBank DB12960
FDA SRS C5D4W25708
IBM Patent System 9818D00F4A82294D7C1738F9BA1BD4D7
PubChem 49871007
SureChEMBL SCHEMBL3676335
ZINC ZINC000043171152

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