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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3545166
CHEMBL3545166
Compound Name DRINABANT
ChEMBL Synonyms AVE1625 | Drinabant
Max Phase 2
Trade Names
Molecular Formula C23H20Cl2F2N2O2S

Additional synonyms for CHEMBL3545166 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CS(=O)(=O)N(C1CN(C1)C(c2ccc(Cl)cc2)c3ccc(Cl)cc3)c4cc(F)cc(F) ...
Download SMILES
Standard InChI InChI=1S/C23H20Cl2F2N2O2S/c1-32(30,31)29(21-11-19(26)10-20(2 ...
Download InChI
Standard InChI Key IQQBRKLVEALROM-UHFFFAOYSA-N

Sources

  • Clinical Candidates

Alternate Forms of Compound in ChEMBL


CHEMBL3545166

Molecule Features

CHEMBL3545166 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cannabinoid CB1 receptor antagonist Cannabinoid CB1 receptor PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
SchizophreniaD012559EFO:0000692schizophrenia2ClinicalTrials
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease1ClinicalTrials

Clinical Data

ClinicalTrials.gov DRINABANT
The Cochrane Collaboration DRINABANT

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL3545166. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.786
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.581
CHEMBL5107 Voltage-gated N-type calcium channel alpha-1B subunit Rattus norvegicus 0.522

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
497.4 496.0591 5.51 6 40.62 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.45 5.81 5.81 3 32 0.45

Structural Alerts

There are 2 structural alerts for CHEMBL3545166. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IQQBRKLVEALROM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3545166



eMolecules 25041151
EPA CompTox Dashboard DTXSID50189455
FDA SRS 61S98RLL5I
IBM Patent System BC7B3359D5E92323443F461BD3F34DDB
MolPort MolPort-009-019-211
PubChem 10278470
PubChem: Thomson Pharma 15283483
SureChEMBL SCHEMBL684143
ZINC ZINC000059299699

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