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Compound Detail

CHEMBL5964462

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COC(C)(C)C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5964462
Phase Preclinical
Structure Type MOL
InChI Key LVBPSVIPSCIHSD-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
1.66
ALogP
9
HBA
3
HBD
117.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N7O2
MW 407.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 5.0 nM 8.3 Caliper Assay: CHK1 kinase activity was measured in a microfluidic assay that mo... -

Data from ChEMBL 36 via Core Engine