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Compound Detail

CHEMBL5905622

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COc1cc(NCC2CCN(C)CC2)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5905622
Phase Preclinical
Structure Type MOL
InChI Key UUWYYYMFWYFJHG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
3.24
ALogP
8
HBA
3
HBD
114.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N8O
MW 418.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 10.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 10.09 10.09 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 = 0.081 nM 10.09 Kinase Inhibiting Activity Assay: Chk-1 Kinase Inhibiting ActivityThe compounds ... -
Serine/threonine-protein kinase Chk1 IC50 = 0.081 nM 10.09 Kinase Inhibiting Activity Assay: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10... -

Data from ChEMBL 36 via Core Engine