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Compound Detail

CHEMBL1761588

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

Basic Information

ChEMBL ID CHEMBL1761588
Phase Preclinical
Structure Type MOL
InChI Key GAOFEEYEHWWNII-FXBPSFAMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.8
MW (Da)
2.84
ALogP
6
HBA
2
HBD
94.4
PSA (Ų)
0.78
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 C17H11ClN4O3S
MW 386.82
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TAK1/TAB1
CHEMBL3038499
 IC50 7.68 7.68 21.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TAK1/TAB1 IC50 = 21.0 nM 7.68 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

Data from ChEMBL 36 via Core Engine