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Compound Detail

CHEMBL1761718

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O=C1Nc2ccc(Br)cc2/C1=N/N=C1\SCC(=O)N1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1761718
Phase Preclinical
Structure Type MOL
InChI Key JCLRCIHKMGMMMJ-FXBPSFAMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.3
MW (Da)
2.95
ALogP
6
HBA
2
HBD
94.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11BrN4O3S
MW 431.27
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TAK1/TAB1
CHEMBL3038499
 IC50 8.05 8.05 8.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TAK1/TAB1 IC50 = 8.9 nM 8.05 Competitive inhibition of recombinant TAK1-TAB1 assessed as [33P]gamma-ATP incor... 21316225

Literature References

PubMed DOI Target Context # Activities
21316225 10.1016/j.bmcl.2011.01.077 TAK1/TAB1 1
21316225 10.1016/j.bmcl.2011.01.077 No relevant target 1

Data from ChEMBL 36 via Core Engine