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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1668019
CHEMBL1668019
Compound Name APLAVIROC HYDROCHLORIDE
ChEMBL Synonyms APLAVIROC HYDROCHLORIDE | GW873140A
Max Phase 3
Trade Names
Molecular Formula C33H44ClN3O6

Additional synonyms for CHEMBL1668019 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CCCCN1C(=O)[C@H](NC(=O)C12CCN(Cc3ccc(Oc4ccc(cc4)C(=O)O)cc ...
Download SMILES
Standard InChI InChI=1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4 ...
Download InChI
Standard InChI Key QNNBMSGFNQRUEH-PQQSRXGVSA-N

Sources

  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1668019

Molecule Features

CHEMBL1668019 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

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 CHEMBL1668019. 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

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL274 C-C chemokine receptor type 5 Homo sapiens 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.299

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
577.7 577.3152 1.39 10 119.41 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 1 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.29 8.15 6.77 4.22 2 42 0.39

Structural Alerts

There are no structural alerts for CHEMBL1668019

Compound Cross References

ChemSpider ChemSpider:QNNBMSGFNQRUEH-PQQSRXGVSA-N
PubChem SID: 144210531

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1668019



ACToR 461023-63-2
EPA CompTox Dashboard DTXSID1047316
FDA SRS 04D148Z3VR
PubChem 6918686
PubChem: Drugs of the Future 12015729
PubChem: Thomson Pharma 16261303 14887469
SureChEMBL SCHEMBL4821965

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