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Compound Detail

CHEMBL267604

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COc1ccc(C(=O)/C=C(\C)Nc2ccccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267604
Phase Preclinical
Structure Type MOL
InChI Key XVTRYFIIJWZWHQ-VAWYXSNFSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
3.60
ALogP
4
HBA
2
HBD
58.6
PSA (Ų)
0.50
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 C17H17NO3
MW 283.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.54

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.82 4.82 15000.0 1
SK-BR-3
CHEMBL613834
 IC50 4.67 4.635 21300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of Hsp90-dependent luciferase renaturation in rabbit reticulocyte aft... 17223347
SK-BR-3 IC50 = 21300.0 nM 4.67 Induction of Hsp90-dependent Her2 protein degradation in Skbr3 cells after 24 hr... 17223347
SK-BR-3 IC50 = 25000.0 nM 4.6 Antiproliferative activity against SkBr3 cells after 72 hrs 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