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Compound Detail

CHEMBL438642

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N#Cc1ncc2nc1OCCCCCOc1cc(NCc3c[nH]cn3)c(Cl)cc1NC(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438642
Phase Preclinical
Structure Type MOL
InChI Key UGYITSJCJJXPMG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.9
MW (Da)
3.92
ALogP
8
HBA
4
HBD
149.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN8O3
MW 468.91
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.64 6.64 231.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 231.0 nM 6.64 Inhibition of recombinant Chk1 17352464

Literature References

PubMed DOI Target Context # Activities
17352464 10.1021/jm061247v Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine