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Compound Detail

CHEMBL3288599

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C=CCOc1cccc2c1C(=O)C=C(C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3288599
Phase Preclinical
Structure Type MOL
InChI Key ZEAPAELPWVKERX-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.58
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
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 0.83

Activity Summary

IC50 20 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.0 5.3425 1000.0 4
MCF7
CHEMBL387
 IC50 5.52 5.06 3000.0 3
A549
CHEMBL392
 IC50 5.52 5.52 3000.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.52 5.52 3000.0 1
MDA-MB-453
CHEMBL614334
 IC50 4.53 4.53 29290.0 2
PC-3
CHEMBL390
 IC50 4.49 4.48 32200.0 2
HT-29
CHEMBL384
 IC50 4.47 4.47 33700.0 2
MDA-MB-231
CHEMBL400
 IC50 4.44 4.44 36100.0 2
ME-180
CHEMBL1075499
 IC50 4.33 4.33 46700.0 1
HeLa
CHEMBL399
 IC50 4.11 4.11 78000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Growth inhibition of mouse B16F10 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Growth inhibition of human Hs683 cells by MTT assay 26706169
A549 IC50 = 3000.0 nM 5.52 Growth inhibition of human A549 cells by MTT assay 26706169
MCF7 IC50 = 3000.0 nM 5.52 Growth inhibition of human MCF7 cells by MTT assay 26706169
SK-MEL-28 IC50 = 3000.0 nM 5.52 Growth inhibition of human SK-MEL-28 cells by MTT assay 26706169
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Growth inhibition of human U373 cells by MTT assay 26706169
MCF7 IC50 = 14700.0 nM 4.83 Cytotoxicity against human MCF7 cells assessed as inhibition of cell viability a... 24953027
MCF7 IC50 = 14700.0 nM 4.83 Antitumor activity against human MCF7 cells assessed as cell growth inhibition 36858050
MDA-MB-453 IC50 = 29290.0 nM 4.53 Cytotoxicity against human MDA-MB-453 cells assessed as inhibition of cell viabi... 24953027
MDA-MB-453 IC50 = 29300.0 nM 4.53 Antitumor activity against human MDA-MB-453 cells assessed as cell growth inhibi... 36858050
PC-3 IC50 = 32200.0 nM 4.49 Antitumor activity against human PC-3 cells assessed as cell growth inhibition 36858050
PC-3 IC50 = 34200.0 nM 4.47 Cytotoxicity against human PC3 cells assessed as inhibition of cell viability af... 24953027
HT-29 IC50 = 33700.0 nM 4.47 Cytotoxicity against human HT-29 cells assessed as inhibition of cell viability ... 24953027
HT-29 IC50 = 33700.0 nM 4.47 Antitumor activity against human HT-29 cells assessed as cell growth inhibition 36858050
MDA-MB-231 IC50 = 36100.0 nM 4.44 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell viabi... 24953027
MDA-MB-231 IC50 = 36100.0 nM 4.44 Antitumor activity against human MDA-MB-231 cells assessed as cell growth inhibi... 36858050
NON-PROTEIN TARGET IC50 = 46700.0 nM 4.33 Cytotoxicity against human ME180 cells assessed as inhibition of cell viability ... 24953027
ME-180 IC50 = 46700.0 nM 4.33 Antitumor activity against human ME-180 cells assessed as cell growth inhibition 36858050
HeLa IC50 = 78000.0 nM 4.11 Cytotoxicity against human HeLa cells assessed as inhibition of cell viability a... 24953027
HeLa IC50 = 78000.0 nM 4.11 Antitumor activity against human HeLa cells assessed as cell growth inhibition 36858050

Literature References

PubMed DOI Target Context # Activities
26706169 10.1016/j.bmcl.2015.12.017 NON-PROTEIN TARGET 3
26706169 10.1016/j.bmcl.2015.12.017 A549 1
36858050 10.1021/acs.jmedchem.2c01406 HT-29 1
36858050 10.1021/acs.jmedchem.2c01406 MDA-MB-231 1
36858050 10.1021/acs.jmedchem.2c01406 MDA-MB-453 1
36858050 10.1021/acs.jmedchem.2c01406 HeLa 1
36858050 10.1021/acs.jmedchem.2c01406 ME-180 1
36858050 10.1021/acs.jmedchem.2c01406 PC-3 1
36858050 10.1021/acs.jmedchem.2c01406 MCF7 1
26706169 10.1016/j.bmcl.2015.12.017 SK-MEL-28 1
26706169 10.1016/j.bmcl.2015.12.017 MCF7 1
24953027 10.1016/j.ejmech.2014.06.012 NON-PROTEIN TARGET 1
24953027 10.1016/j.ejmech.2014.06.012 No relevant target 1
24953027 10.1016/j.ejmech.2014.06.012 HT-29 1
24953027 10.1016/j.ejmech.2014.06.012 PC-3 1
24953027 10.1016/j.ejmech.2014.06.012 MDA-MB-231 1
24953027 10.1016/j.ejmech.2014.06.012 MDA-MB-453 1
24953027 10.1016/j.ejmech.2014.06.012 HeLa 1
24953027 10.1016/j.ejmech.2014.06.012 MCF7 1

Data from ChEMBL 36 via Core Engine