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Compound Detail

CHEMBL455192

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CNCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4)cc21)C(=O)NC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455192
Phase Preclinical
Structure Type MOL
InChI Key XPXBNZVQUPUXHO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.66
ALogP
5
HBA
3
HBD
83.4
PSA (Ų)
0.35
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 C24H21N3O3
MW 399.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 8.7 8.7 2.0 1
Wee1-like protein kinase
CHEMBL5491
 IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 2.0 nM 8.7 Inhibition of Chk1 kinase assessed as GST-Cdc25 phosphorylation by Western blot ... 17869387
Wee1-like protein kinase IC50 = 280.0 nM 6.55 Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphoryl... 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
17869387 10.1016/j.ejmech.2007.07.016 MAP kinase-activated protein kinase 2 2
17869387 10.1016/j.ejmech.2007.07.016 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
17869387 10.1016/j.ejmech.2007.07.016 Wee1-like protein kinase 1
17869387 10.1016/j.ejmech.2007.07.016 Tyrosine-protein kinase Lck 1
17869387 10.1016/j.ejmech.2007.07.016 Rho-associated protein kinase 2 1
17869387 10.1016/j.ejmech.2007.07.016 Glycogen synthase kinase-3 beta 1
17869387 10.1016/j.ejmech.2007.07.016 Ribosomal protein S6 kinase beta-1 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 Mitogen-activated protein kinase 13 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

Data from ChEMBL 36 via Core Engine