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Compound Detail

CHEMBL5944770

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COc1cc(N2CCN(C)[C@H](C)C2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5944770
Phase Preclinical
Structure Type MOL
InChI Key YSJVVLXTATYRAZ-CQSZACIVSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.63
ALogP
8
HBA
2
HBD
106.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N8O
MW 404.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.26

Activity Summary

IC50 2 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 10.8 10.8 0.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 0.016 nM 10.8 Kinase Inhibiting Activity Assay: Chk-1 Kinase Inhibiting ActivityThe compounds ... -
Serine/threonine-protein kinase Chk1 IC50 = 0.016 nM 10.8 Kinase Inhibiting Activity Assay: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10... -

Data from ChEMBL 36 via Core Engine