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Compound Detail

CHEMBL410261

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CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2C)C(=O)NC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410261
Phase Preclinical
Structure Type MOL
InChI Key ZWRDUCSPTGMSHB-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

477.9
MW (Da)
4.57
ALogP
6
HBA
2
HBD
83.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24ClN3O4
MW 477.95
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.10

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1
CHEMBL308
 IC50 8.0 8.0 10.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.62 7.62 24.0 1
Wee1-like protein kinase
CHEMBL5491
 IC50 7.24 7.24 57.5 3
HT-29
CHEMBL384
 IC50 6.64 6.465 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1 IC50 = 10.0 nM 8.0 Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western bl... 18191399
Serine/threonine-protein kinase Chk1 IC50 = 24.0 nM 7.62 Inhibition of Chk1 18191399
Wee1-like protein kinase IC50 = 58.0 nM 7.24 Inhibition of human Wee1 18191399
Wee1-like protein kinase IC50 = 58.0 nM 7.24 Inhibition of human Wee1 18976834
Wee1-like protein kinase IC50 = 57.54 nM 7.24 Inhibition of human Wee1 18976834
HT-29 IC50 = 230.0 nM 6.64 Cytotoxicity against human HT29 cells after 72 hrs 18191399
HT-29 IC50 = 510.0 nM 6.29 Inhibition of human Cdc2/cyclin B-mediated histone H1 kinase phosphorylation in ... 18191399

Literature References

PubMed DOI Target Context # Activities
18191399 10.1016/j.bmcl.2007.12.046 HT-29 6
18191399 10.1016/j.bmcl.2007.12.046 Unchecked 4
18191399 10.1016/j.bmcl.2007.12.046 Serine/threonine-protein kinase Chk1 2
18976834 10.1016/j.ejmech.2008.09.027 Wee1-like protein kinase 2
23665139 10.1016/j.bmc.2013.04.020 Escherichia coli 2
23665139 10.1016/j.bmc.2013.04.020 Unchecked 2
18191399 10.1016/j.bmcl.2007.12.046 Mitogen-activated protein kinase 1 1
18191399 10.1016/j.bmcl.2007.12.046 Dual specificity mitogen-activated protein kinase kinase 1 1
18191399 10.1016/j.bmcl.2007.12.046 Mitogen-activated protein kinase 14 1
18191399 10.1016/j.bmcl.2007.12.046 Mitogen-activated protein kinase 11 1
18191399 10.1016/j.bmcl.2007.12.046 Mitogen-activated protein kinase 12 1
18191399 10.1016/j.bmcl.2007.12.046 Mitogen-activated protein kinase 13 1
18191399 10.1016/j.bmcl.2007.12.046 Ribosomal protein S6 kinase alpha-1 1
18191399 10.1016/j.bmcl.2007.12.046 MAP kinase-activated protein kinase 2 1
18191399 10.1016/j.bmcl.2007.12.046 Ribosomal protein S6 kinase alpha-5 1
18191399 10.1016/j.bmcl.2007.12.046 MAP kinase-activated protein kinase 5 1
18191399 10.1016/j.bmcl.2007.12.046 Cyclin-dependent kinase 1 1
18191399 10.1016/j.bmcl.2007.12.046 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
18191399 10.1016/j.bmcl.2007.12.046 RAC-alpha serine/threonine-protein kinase 1
18191399 10.1016/j.bmcl.2007.12.046 No relevant target 1

Data from ChEMBL 36 via Core Engine