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Compound Detail

CHEMBL391591

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COc1cc(O)c(C(=O)/C=C/c2ccccc2Cl)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391591
Phase Preclinical
Structure Type MOL
InChI Key SHEMUGKXYZKUCK-BQYQJAHWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

302.8
MW (Da)
4.26
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15ClO3
MW 302.76
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.19

Activity Summary

IC50 3 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.72 4.72 19200.0 1
MCF7
CHEMBL387
 IC50 4.65 4.65 22400.0 1
HCT-116
CHEMBL394
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 19200.0 nM 4.72 Antiproliferative activity against human CCL186 cells 17804245
MCF7 IC50 = 22400.0 nM 4.65 Antiproliferative activity against human MCF7 cells 17804245
HCT-116 IC50 = 50000.0 nM 4.3 Antiproliferative activity against human HCT116 cells 17804245

Literature References

PubMed DOI Target Context # Activities
17804245 10.1016/j.bmc.2007.07.042 MCF7 2
17804245 10.1016/j.bmc.2007.07.042 HCT-116 2
17804245 10.1016/j.bmc.2007.07.042 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Staphylococcus aureus 1
18031869 10.1016/j.ejmech.2007.10.007 ADMET 1
18031869 10.1016/j.ejmech.2007.10.007 Escherichia coli 1

Data from ChEMBL 36 via Core Engine