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

CHEMBL4751143

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
COc1ccccc1-n1cc(COc2cccc3cnc(Nc4cccc(Cl)c4)nc23)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751143
Phase Preclinical
Structure Type MOL
InChI Key PHWMNCBJKLBCJQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
5.20
ALogP
8
HBA
1
HBD
87.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19ClN6O2
MW 458.91
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.73

Activity Summary

IC50 3 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.22 5.22 6000.0 1
Huh-7
CHEMBL614039
 IC50 5.16 5.16 7000.0 1
PC-3
CHEMBL390
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33422908
Huh-7 IC50 = 7000.0 nM 5.16 Cytotoxicity against human HuH-7 cells assessed as reduction in cell viability i... 33422908
PC-3 IC50 = 8000.0 nM 5.1 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 33422908

Literature References

PubMed DOI Target Context # Activities
33422908 10.1016/j.bmc.2020.115962 Cyclin-dependent kinase 5/CDK5 activator 1 1
33422908 10.1016/j.bmc.2020.115962 CDK9/cyclin T1 1
33422908 10.1016/j.bmc.2020.115962 Serine/threonine-protein kinase pim-1 1
33422908 10.1016/j.bmc.2020.115962 Dual specificity protein kinase CLK1 1
33422908 10.1016/j.bmc.2020.115962 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
33422908 10.1016/j.bmc.2020.115962 Serine/threonine-protein kinase haspin 1
33422908 10.1016/j.bmc.2020.115962 Glycogen synthase kinase-3 beta 1
33422908 10.1016/j.bmc.2020.115962 Casein kinase I isoform epsilon 1
33422908 10.1016/j.bmc.2020.115962 Huh-7 1
33422908 10.1016/j.bmc.2020.115962 Caco-2 1
33422908 10.1016/j.bmc.2020.115962 MDA-MB-231 1
33422908 10.1016/j.bmc.2020.115962 HCT-116 1
33422908 10.1016/j.bmc.2020.115962 PC-3 1
33422908 10.1016/j.bmc.2020.115962 NCI-H727 1
33422908 10.1016/j.bmc.2020.115962 MCF7 1
33422908 10.1016/j.bmc.2020.115962 Fibroblast 1

Data from ChEMBL 36 via Core Engine