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Compound Detail

CHEMBL6042756

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N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6042756
Phase Preclinical
Structure Type MOL
InChI Key YBYYWUUUGCNAHQ-NSHDSACASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
1.91
ALogP
8
HBA
3
HBD
107.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16F3N7O
MW 379.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 2.1 nM 8.68 Caliper Assay: CHK1 kinase activity was measured in a microfluidic assay that mo... -

Data from ChEMBL 36 via Core Engine