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Compound Detail

CHEMBL3288600

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C=CCc1ccc2c(c1O)C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288600
Phase Preclinical
Structure Type MOL
InChI Key XYISZJRPLANKQN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
2.06
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10O3
MW 214.22
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 1.59

Activity Summary

IC50 8 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-453
CHEMBL614334
 IC50 4.27 4.27 53700.0 2
MCF7
CHEMBL387
 IC50 4.24 4.24 58200.0 2
ME-180
CHEMBL1075499
 IC50 4.08 4.08 82900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.08 4.08 82900.0 1
PC-3
CHEMBL390
 IC50 4.03 4.03 92900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-453 IC50 = 53700.0 nM 4.27 Cytotoxicity against human MDA-MB-453 cells assessed as inhibition of cell viabi... 24953027
MDA-MB-453 IC50 = 53700.0 nM 4.27 Antitumor activity against human MDA-MB-453 cells assessed as cell growth inhibi... 36858050
MCF7 IC50 = 58200.0 nM 4.24 Cytotoxicity against human MCF7 cells assessed as inhibition of cell viability a... 24953027
MCF7 IC50 = 58200.0 nM 4.24 Antitumor activity against human MCF7 cells assessed as cell growth inhibition 36858050
NON-PROTEIN TARGET IC50 = 82900.0 nM 4.08 Cytotoxicity against human ME180 cells assessed as inhibition of cell viability ... 24953027
ME-180 IC50 = 82900.0 nM 4.08 Antitumor activity against human ME-180 cells assessed as cell growth inhibition 36858050
PC-3 IC50 = 92900.0 nM 4.03 Cytotoxicity against human PC3 cells assessed as inhibition of cell viability af... 24953027
PC-3 IC50 = 92900.0 nM 4.03 Antitumor activity against human PC-3 cells assessed as cell growth inhibition 36858050

Literature References

PubMed DOI Target Context # Activities
24953027 10.1016/j.ejmech.2014.06.012 NON-PROTEIN TARGET 1
24953027 10.1016/j.ejmech.2014.06.012 MCF7 1
24953027 10.1016/j.ejmech.2014.06.012 HeLa 1
24953027 10.1016/j.ejmech.2014.06.012 MDA-MB-453 1
24953027 10.1016/j.ejmech.2014.06.012 MDA-MB-231 1
24953027 10.1016/j.ejmech.2014.06.012 PC-3 1
24953027 10.1016/j.ejmech.2014.06.012 HT-29 1
24953027 10.1016/j.ejmech.2014.06.012 No relevant target 1
36858050 10.1021/acs.jmedchem.2c01406 MCF7 1
36858050 10.1021/acs.jmedchem.2c01406 PC-3 1
36858050 10.1021/acs.jmedchem.2c01406 ME-180 1
36858050 10.1021/acs.jmedchem.2c01406 HeLa 1
36858050 10.1021/acs.jmedchem.2c01406 MDA-MB-453 1
36858050 10.1021/acs.jmedchem.2c01406 MDA-MB-231 1
36858050 10.1021/acs.jmedchem.2c01406 HT-29 1

Data from ChEMBL 36 via Core Engine