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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL440084
CHEMBL440084
Compound Name SB-431542
ChEMBL Synonyms SB-431542 | SB-431542A | SB-431542-A
Max Phase 0
Trade Names
Molecular Formula C22H16N4O3

Additional synonyms for CHEMBL440084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1ccc(cc1)c2nc(c3ccccn3)c([nH]2)c4ccc5OCOc5c4
Standard InChI InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(2 ...
Download InChI
Standard InChI Key FHYUGAJXYORMHI-UHFFFAOYSA-N

Sources

  • GSK Published Kinase Inhibitor Set
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL440084

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
384.4 384.1222 3.45 4 103.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.14 2.24 2.37 2.37 4 29 0.56

Structural Alerts

There are no structural alerts for CHEMBL440084

Compound Cross References

ChemSpider ChemSpider:FHYUGAJXYORMHI-UHFFFAOYSA-N
PubChem SID: 103905411 SID: 11114151 SID: 124349749 SID: 26752223 SID: 29215044 SID: 50100116
Wikipedia SB-431542

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL440084



ACToR 301836-41-9
BindingDB 50110208
Brenda 58833
ChEBI 91108
eMolecules 36500369 594330
EPA CompTox Dashboard DTXSID7042693
FDA SRS E1557V1V0N
Guide to Pharmacology 8216
IBM Patent System 63D6CBFED9F9225DF7A945A5340B8C4E B095293CDD98FD774F085DFAA5FFF5CD
LINCS LSM-3498
MolPort MolPort-003-983-832
Nikkaji J1.722.247C
PDBe 085
PubChem 4521392
PubChem: Thomson Pharma 87231679 14756106
Selleck SB-431542
SureChEMBL SCHEMBL155156
ZINC ZINC000000603769

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