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Compound Detail

CHEMBL1236782

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COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1236782
Phase Preclinical
Structure Type MOL
InChI Key HZASIAXCPXTISQ-NVXWUHKLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
2.93
ALogP
8
HBA
4
HBD
108.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C23H27FN4O4
MW 442.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.26

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 8.52 8.52 3.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk2 IC50 = 3.0 nM 8.52 Inhibition of CHK2 by DELFIA assay 21186793
Serine/threonine-protein kinase Chk1 IC50 = 190.0 nM 6.72 Inhibition of CHK1 by DELFIA assay 21186793

Literature References

PubMed DOI Target Context # Activities
21186793 10.1021/jm101150b Unchecked 6
21186793 10.1021/jm101150b Serine/threonine-protein kinase Chk2 5
21186793 10.1021/jm101150b Serine/threonine-protein kinase Chk1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21186793 10.1021/jm101150b Mitogen-activated protein kinase 11 1
21186793 10.1021/jm101150b Voltage-gated inwardly rectifying potassium channel KCNH2 1
21186793 10.1021/jm101150b RAC-alpha serine/threonine-protein kinase 1
21186793 10.1021/jm101150b [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
21186793 10.1021/jm101150b Ribosomal protein S6 kinase alpha-3 1
21186793 10.1021/jm101150b Ribosomal protein S6 kinase alpha-1 1
21186793 10.1021/jm101150b Mitogen-activated protein kinase 15 1
21186793 10.1021/jm101150b Mitogen-activated protein kinase 13 1
21186793 10.1021/jm101150b Mitogen-activated protein kinase 12 1
21186793 10.1021/jm101150b HT-29 1
21186793 10.1021/jm101150b Mitogen-activated protein kinase 14 1
21186793 10.1021/jm101150b Mitogen-activated protein kinase 9 1
21186793 10.1021/jm101150b Mitogen-activated protein kinase 8 1
21186793 10.1021/jm101150b Mitogen-activated protein kinase 1 1
21186793 10.1021/jm101150b Mitogen-activated protein kinase 3 1
21186793 10.1021/jm101150b Dual specificity mitogen-activated protein kinase kinase 1 1

Data from ChEMBL 36 via Core Engine