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Compound Detail

CHEMBL508541

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CNCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508541
Phase Preclinical
Structure Type MOL
InChI Key ZVUWIVSUGDFQFO-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
4.31
ALogP
5
HBA
3
HBD
83.4
PSA (Ų)
0.32
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 C24H20ClN3O3
MW 433.90
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.08

Activity Summary

IC50 5 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.92 7.92 12.0 1
Wee1-like protein kinase
CHEMBL5491
 IC50 7.16 7.16 69.0 3
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 12.0 nM 7.92 Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot ... 17869387
Wee1-like protein kinase IC50 = 69.0 nM 7.16 Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphoryl... 17869387
Wee1-like protein kinase IC50 = 69.18 nM 7.16 Inhibition of human Wee1 18976834
Wee1-like protein kinase IC50 = 69.0 nM 7.16 Inhibition of human Wee1 18976834
Cyclin-dependent kinase 1/cyclin B1 IC50 = 710.0 nM 6.15 Inhibition of Cdc2/cyclin B assessed as inhibition of histone H1 phosphorylation... 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