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Compound Detail

CHEMBL399151

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N=C(NCC1CCCCC1)c1c(O)nsc1Nc1ccc(/N=N/c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399151
Phase Preclinical
Structure Type MOL
InChI Key MMLDRXNJUSNBSE-BYYHNAKLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
6.50
ALogP
7
HBA
4
HBD
105.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6OS
MW 434.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk2 IC50 = 11000.0 nM 4.96 Inhibition of Chk2 kinase 17035018

Literature References

PubMed DOI Target Context # Activities
17035018 10.1016/j.bmcl.2006.09.067 Serine/threonine-protein kinase Chk2 1

Data from ChEMBL 36 via Core Engine