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Compound Detail

CHEMBL4760556

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Clc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760556
Phase Preclinical
Structure Type MOL
InChI Key BEZZRDNTJRFPMN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

463.3
MW (Da)
5.84
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16Cl2N6O
MW 463.33
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.95

Activity Summary

IC50 2 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 4.62 4.62 24000.0 1
Caco-2
CHEMBL614058
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 24000.0 nM 4.62 Cytotoxicity against human HuH-7 cells assessed as reduction in cell viability i... 33422908
Caco-2 IC50 = 24000.0 nM 4.62 Cytotoxicity against human CaCo-2 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