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Compound Detail

CHEMBL514818

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NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4cc(Br)sc4c32)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514818
Phase Preclinical
Structure Type MOL
InChI Key KETXERCLTHXRSA-YWEYNIOJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.2
MW (Da)
1.28
ALogP
5
HBA
4
HBD
112.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10BrN5O2S
MW 380.23
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.54

Activity Summary

IC50 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 460.0 nM 6.34 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