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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103990
CHEMBL2103990
Compound Name BAMALUZOLE
ChEMBL Synonyms Bamaluzole
Max Phase 0
Trade Names
Molecular Formula C14H12ClN3O

Additional synonyms for CHEMBL2103990 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1cnc2c(OCc3ccccc3Cl)nccc12
Standard InChI InChI=1S/C14H12ClN3O/c1-18-9-17-13-12(18)6-7-16-14(13)19-8-1 ...
Download InChI
Standard InChI Key XRGNABQSJLQUGV-UHFFFAOYSA-N

Molecule Features

CHEMBL2103990 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL2103990

Alternate Forms of Compound in ChEMBL


CHEMBL2103990

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2103990. 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
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.300

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.253

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
273.7 273.0669 3.17 3 39.94 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.8 2.08 2.08 3 19 0.74

Compound Cross References

ChemSpider ChemSpider:XRGNABQSJLQUGV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103990



ACToR 87034-87-5
FDA SRS GX1Q848LV4
IBM Patent System C6F56ABDA4A316648F6447687C3A9EA6
IBM Patents US4654350 EP0082369A1
PubChem 3086242
SureChEMBL SCHEMBL2107603

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