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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1650595
CHEMBL1650595
Compound Name AR-12
ChEMBL Synonyms AR-12 | OSU-03012
Max Phase 1
Trade Names
Molecular Formula C26H19F3N4O

Additional synonyms for CHEMBL1650595 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5ccccc45)c3)C(F)(F)F
Standard InChI InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8- ...
Download InChI
Standard InChI Key YULUCECVQOCQFQ-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1650595

Molecule Features

CHEMBL1650595 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
3-phosphoinositide dependent protein kinase-1 inhibitor 3-phosphoinositide dependent protein kinase-1 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
LYMPHOMAD008223EFO:0000574LYMPHOMA1ClinicalTrials

Clinical Data

ClinicalTrials.gov AR-12
The Cochrane Collaboration AR-12

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 CHEMBL1650595. 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
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.991

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.966
CHEMBL5406 Histone-arginine methyltransferase CARM1 Homo sapiens 0.710
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.635
CHEMBL5719 Cell division protein kinase 8 Homo sapiens 0.443
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.352

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
460.5 460.1511 5.21 5 72.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 5 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.29 7.47 4.1 4.01 5 34 0.35

Structural Alerts

There are 5 structural alerts for CHEMBL1650595. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YULUCECVQOCQFQ-UHFFFAOYSA-N
PubChem SID: 172131582

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1650595



BindingDB 50430630
ChEBI 131196
eMolecules 17120607
EPA CompTox Dashboard DTXSID50225206
FDA SRS EX3O2Q61UV
Guide to Pharmacology 8005
IBM Patent System B0A2E46D5066FAD58AB454365A0F86E2
MolPort MolPort-009-019-120
Nikkaji J2.382.755G
PubChem 10027278
PubChem: Thomson Pharma 15008861
Selleck OSU-03012
SureChEMBL SCHEMBL570472
ZINC ZINC000003960083

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