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Compound Detail

CHEMBL3288601

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C=CCc1ccc2c(c1O)C(=O)C=C(C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288601
Phase Preclinical
Structure Type MOL
InChI Key GCACTZWWPFKQPJ-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.45
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.79
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 C14H12O3
MW 228.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 1.82

Activity Summary

IC50 14 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.94 4.94 11600.0 2
PC-3
CHEMBL390
 IC50 4.78 4.78 16800.0 2
MDA-MB-453
CHEMBL614334
 IC50 4.41 4.41 39000.0 2
ME-180
CHEMBL1075499
 IC50 4.22 4.22 60800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.22 4.22 60800.0 1
HeLa
CHEMBL399
 IC50 4.22 4.22 60800.0 2
HT-29
CHEMBL384
 IC50 4.2 4.2 63000.0 2
MDA-MB-231
CHEMBL400
 IC50 4.2 4.2 62900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 11600.0 nM 4.94 Cytotoxicity against human MCF7 cells assessed as inhibition of cell viability a... 24953027
MCF7 IC50 = 11600.0 nM 4.94 Antitumor activity against human MCF7 cells assessed as cell growth inhibition 36858050
PC-3 IC50 = 16800.0 nM 4.78 Cytotoxicity against human PC3 cells assessed as inhibition of cell viability af... 24953027
PC-3 IC50 = 16800.0 nM 4.78 Antitumor activity against human PC-3 cells assessed as cell growth inhibition 36858050
MDA-MB-453 IC50 = 39020.0 nM 4.41 Cytotoxicity against human MDA-MB-453 cells assessed as inhibition of cell viabi... 24953027
MDA-MB-453 IC50 = 39000.0 nM 4.41 Antitumor activity against human MDA-MB-453 cells assessed as cell growth inhibi... 36858050
NON-PROTEIN TARGET IC50 = 60800.0 nM 4.22 Cytotoxicity against human ME180 cells assessed as inhibition of cell viability ... 24953027
HeLa IC50 = 60800.0 nM 4.22 Cytotoxicity against human HeLa cells assessed as inhibition of cell viability a... 24953027
ME-180 IC50 = 60800.0 nM 4.22 Antitumor activity against human ME-180 cells assessed as cell growth inhibition 36858050
HeLa IC50 = 60800.0 nM 4.22 Antitumor activity against human HeLa cells assessed as cell growth inhibition 36858050
MDA-MB-231 IC50 = 62930.0 nM 4.2 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell viabi... 24953027
HT-29 IC50 = 63000.0 nM 4.2 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 24953027
MDA-MB-231 IC50 = 62900.0 nM 4.2 Antitumor activity against human MDA-MB-231 cells assessed as cell growth inhibi... 36858050
HT-29 IC50 = 63000.0 nM 4.2 Antitumor activity against human HT-29 cells assessed as cell growth inhibition 36858050

Literature References

PubMed DOI Target Context # Activities
24953027 10.1016/j.ejmech.2014.06.012 MCF7 2
24953027 10.1016/j.ejmech.2014.06.012 NON-PROTEIN TARGET 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