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Compound Detail

CHEMBL5747621

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

Basic Information

ChEMBL ID CHEMBL5747621
Phase Preclinical
Structure Type MOL
InChI Key RYEKHAMCNODFCH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.24
ALogP
7
HBA
3
HBD
111.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N7O
MW 377.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.02

Activity Summary

IC50 2 meas. best 10.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 10.92 10.92 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 = 0.012 nM 10.92 Kinase Inhibiting Activity Assay: Chk-1 Kinase Inhibiting ActivityThe compounds ... -
Serine/threonine-protein kinase Chk1 IC50 = 0.012 nM 10.92 Kinase Inhibiting Activity Assay: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10... -

Data from ChEMBL 36 via Core Engine