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Compound Detail

CHEMBL471329

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O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCc1nnn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471329
Phase Preclinical
Structure Type MOL
InChI Key VUNCSLBXILQSKB-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.9
MW (Da)
3.85
ALogP
7
HBA
3
HBD
125.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17ClN6O3
MW 472.89
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Wee1-like protein kinase
CHEMBL5491
 IC50 7.8 7.8 15.8 3
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Wee1-like protein kinase IC50 = 16.0 nM 7.8 Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphoryl... 17869387
Wee1-like protein kinase IC50 = 16.0 nM 7.8 Inhibition of human Wee1 18976834
Wee1-like protein kinase IC50 = 15.85 nM 7.8 Inhibition of human Wee1 18976834
Serine/threonine-protein kinase Chk1 IC50 = 630.0 nM 6.2 Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot ... 17869387

Literature References

PubMed DOI Target Context # Activities
17869387 10.1016/j.ejmech.2007.07.016 Unchecked 7
17869387 10.1016/j.ejmech.2007.07.016 Serine/threonine-protein kinase Chk1 2
18976834 10.1016/j.ejmech.2008.09.027 Wee1-like protein kinase 2
17869387 10.1016/j.ejmech.2007.07.016 MAP kinase-activated protein kinase 2 2
17869387 10.1016/j.ejmech.2007.07.016 Mitogen-activated protein kinase 13 1
17869387 10.1016/j.ejmech.2007.07.016 Wee1-like protein kinase 1
17869387 10.1016/j.ejmech.2007.07.016 Serine/threonine-protein kinase Sgk1 1
17869387 10.1016/j.ejmech.2007.07.016 RAC-alpha serine/threonine-protein kinase 1
17869387 10.1016/j.ejmech.2007.07.016 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
17869387 10.1016/j.ejmech.2007.07.016 Protein kinase C alpha type 1
17869387 10.1016/j.ejmech.2007.07.016 MAP kinase-activated protein kinase 5 1
17869387 10.1016/j.ejmech.2007.07.016 Ribosomal protein S6 kinase alpha-5 1
17869387 10.1016/j.ejmech.2007.07.016 Ribosomal protein S6 kinase alpha-1 1
17869387 10.1016/j.ejmech.2007.07.016 Cyclin-dependent kinase 1/cyclin B1 1
17869387 10.1016/j.ejmech.2007.07.016 Mitogen-activated protein kinase 12 1
17869387 10.1016/j.ejmech.2007.07.016 Mitogen-activated protein kinase 11 1
17869387 10.1016/j.ejmech.2007.07.016 Mitogen-activated protein kinase 14 1
17869387 10.1016/j.ejmech.2007.07.016 No relevant target 1
17869387 10.1016/j.ejmech.2007.07.016 Dual specificity mitogen-activated protein kinase kinase 1 1
17869387 10.1016/j.ejmech.2007.07.016 HT-29 1

Data from ChEMBL 36 via Core Engine