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

CHEMBL4795706

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
Clc1cccc(Nc2ncc3cccc(OCc4cn(Cc5c(Cl)cccc5Cl)nn4)c3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795706
Phase Preclinical
Structure Type MOL
InChI Key BWRBABXVNNZVTL-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

511.8
MW (Da)
6.55
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17Cl3N6O
MW 511.80
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.81

Activity Summary

IC50 8 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H727
CHEMBL1075545
 IC50 5.3 5.3 5000.0 1
MCF7
CHEMBL387
 IC50 5.22 5.22 6000.0 1
PC-3
CHEMBL390
 IC50 5.16 5.16 7000.0 1
Huh-7
CHEMBL614039
 IC50 5.16 5.16 7000.0 1
Caco-2
CHEMBL614058
 IC50 5.05 5.05 9000.0 1
Fibroblast
CHEMBL5314315
 IC50 4.85 4.85 14000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.68 4.68 21000.0 1
HCT-116
CHEMBL394
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H727 IC50 = 5000.0 nM 5.3 Cytotoxicity against human NCI-H727 cells assessed as reduction in cell viabilit... 33422908
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 = 7000.0 nM 5.16 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 33422908
Caco-2 IC50 = 9000.0 nM 5.05 Cytotoxicity against human CaCo-2 cells assessed as reduction in cell viability ... 33422908
Fibroblast IC50 = 14000.0 nM 4.85 Cytotoxicity against human Fibroblast cells assessed as reduction in cell viabil... 33422908
MDA-MB-231 IC50 = 21000.0 nM 4.68 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 33422908
HCT-116 IC50 = 24000.0 nM 4.62 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 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