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Compound Detail

CHEMBL5893031

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CCN1CCO[C@H](c2ccc(-c3cc(Nc4cnc(C#N)cn4)n[nH]3)c(OC)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5893031
Phase Preclinical
Structure Type MOL
InChI Key KHFXMDATSMDBQT-IBGZPJMESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
2.88
ALogP
8
HBA
2
HBD
112.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N7O2
MW 405.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 2 meas. best 10.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 10.66 10.66 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 = 0.022 nM 10.66 Kinase Inhibiting Activity Assay: Chk-1 Kinase Inhibiting ActivityThe compounds ... -
Serine/threonine-protein kinase Chk1 IC50 = 0.022 nM 10.66 Kinase Inhibiting Activity Assay: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10... -

Data from ChEMBL 36 via Core Engine