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Compound Detail

CHEMBL517241

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O=C(O)CNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(Br)csc4c32)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517241
Phase Preclinical
Structure Type MOL
InChI Key GPYDGBZFVBIKDP-UITAMQMPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.3
MW (Da)
1.00
ALogP
6
HBA
5
HBD
135.7
PSA (Ų)
0.44
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 C15H12BrN5O4S
MW 438.26
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.35

Activity Summary

IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 260.0 nM 6.58 Inhibition of CHK1 19111462

Literature References

PubMed DOI Target Context # Activities
19111462 10.1016/j.bmcl.2008.12.001 Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine