Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL270021

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270021
Phase Preclinical
Structure Type MOL
InChI Key WIXXUCKYLZMMCZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

534.0
MW (Da)
4.56
ALogP
7
HBA
3
HBD
104.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28ClN3O5
MW 534.01
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.28

Activity Summary

IC50 4 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Wee1-like protein kinase
CHEMBL5491
 IC50 7.62 7.62 24.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.52 7.52 30.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.2 7.2 63.0 1
HT-29
CHEMBL384
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Wee1-like protein kinase IC50 = 24.0 nM 7.62 Inhibition of human Wee1 18191399
Cyclin-dependent kinase 1 IC50 = 30.0 nM 7.52 Inhibition of human Cdc2 kinase PY15 phosphorylation in HT29 cells by Western bl... 18191399
Serine/threonine-protein kinase Chk1 IC50 = 63.0 nM 7.2 Inhibition of Chk1 18191399
HT-29 IC50 = 860.0 nM 6.07 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 Unchecked 4
18191399 10.1016/j.bmcl.2007.12.046 Serine/threonine-protein kinase Chk1 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 HT-29 2
18191399 10.1016/j.bmcl.2007.12.046 Ribosomal protein S6 kinase alpha-1 1
18191399 10.1016/j.bmcl.2007.12.046 Wee1-like protein kinase 1
18191399 10.1016/j.bmcl.2007.12.046 No relevant target 1
18191399 10.1016/j.bmcl.2007.12.046 RAC-alpha serine/threonine-protein kinase 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 Protein kinase C alpha type 1
18191399 10.1016/j.bmcl.2007.12.046 MAP kinase-activated protein kinase 5 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 2 1
18191399 10.1016/j.bmcl.2007.12.046 Cyclin-dependent kinase 1 1
18191399 10.1016/j.bmcl.2007.12.046 Mitogen-activated protein kinase 13 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 11 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 1 1

Data from ChEMBL 36 via Core Engine