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Compound Detail

CHEMBL243378

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C=CCOc1ccccc1/C=C1\C(=O)N(c2cccc(Cl)c2)N=C1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243378
Phase Preclinical
Structure Type MOL
InChI Key LRJKKGYFWWOBGI-PDGQHHTCSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.8
MW (Da)
4.71
ALogP
3
HBA
0
HBD
41.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17ClN2O2
MW 352.82
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.68

Activity Summary

IC50 4 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.35 5.35 4500.0 1
MCF7
CHEMBL387
 IC50 4.47 4.47 34000.0 1
SK-BR-3
CHEMBL613834
 IC50 4.41 4.35 39000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4500.0 nM 5.35 Inhibition of Hsp90-dependent luciferase renaturation in rabbit reticulocyte aft... 17223347
MCF7 IC50 = 34000.0 nM 4.47 Antiproliferative activity against MCF7 cells after 72 hrs 17223347
SK-BR-3 IC50 = 39000.0 nM 4.41 Antiproliferative activity against SkBr3 cells after 72 hrs 17223347
SK-BR-3 IC50 = 51600.0 nM 4.29 Induction of Hsp90-dependent Her2 protein degradation in Skbr3 cells after 24 hr... 17223347

Literature References

PubMed DOI Target Context # Activities
17223347 10.1016/j.bmc.2007.01.004 SK-BR-3 2
17223347 10.1016/j.bmc.2007.01.004 Unchecked 1
17223347 10.1016/j.bmc.2007.01.004 MCF7 1

Data from ChEMBL 36 via Core Engine