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Compound Detail

CHEMBL5838153

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COc1cc(CN[C@H](C)c2ccc(F)cc2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5838153
Phase Preclinical
Structure Type MOL
InChI Key HDQVLDXFFMQWMT-OAHLLOKOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
4.48
ALogP
7
HBA
3
HBD
111.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22FN7O
MW 443.49
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 10.0 10.0 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 0.1 nM 10.0 Kinase Inhibiting Activity Assay: Chk-1 Kinase Inhibiting ActivityThe compounds ... -
Serine/threonine-protein kinase Chk1 IC50 = 0.1 nM 10.0 Kinase Inhibiting Activity Assay: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10... -

Data from ChEMBL 36 via Core Engine