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Compound Detail

CHEMBL611361

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CC(=O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611361
Phase Preclinical
Structure Type MOL
InChI Key RABXYJBFTPBKKL-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

256.2
MW (Da)
1.96
ALogP
5
HBA
1
HBD
84.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H8O5
MW 256.21
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.47

Activity Summary

EC50 5 meas. best 6.11
IC50 5 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.36 7.36 44.0 1
MCF7
CHEMBL387
 IC50 7.29 7.29 51.0 1
MDA-MB-231
CHEMBL400
 IC50 6.77 6.77 170.0 1
MCF7
CHEMBL387
 EC50 6.11 6.11 780.0 1
PC-3
CHEMBL390
 EC50 6.08 6.08 840.0 1
A549
CHEMBL392
 EC50 5.7 5.7 2000.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 5.7 5.7 2000.0 1
ADMET
CHEMBL612558
 EC50 5.11 5.11 7700.0 2
Unchecked
CHEMBL612545
 IC50 4.43 4.43 37200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 44.0 nM 7.36 Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... 32044231
MCF7 IC50 = 51.0 nM 7.29 Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... 32044231
MDA-MB-231 IC50 = 170.0 nM 6.77 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell prolif... 32044231
MCF7 EC50 = 780.0 nM 6.11 Antiproliferative activity against human MCF7 cells after 72 hrs by trypan blue ... 19674905
PC-3 EC50 = 840.0 nM 6.08 Antiproliferative activity against human PC3 cells after 72 hrs by trypan blue e... 19674905
A549 EC50 = 2000.0 nM 5.7 Antiproliferative activity against human A549 cells after 72 hrs by trypan blue ... 19674905
Signal transducer and activator of transcription 3 IC50 = 2000.0 nM 5.7 Inhibition of IL-6 induced STAT3 phosphorylation at Tyr705 residue in human MCF7... 32044231
ADMET EC50 = 7700.0 nM 5.11 Antiproliferative activity against human Hs888Lu cells after 72 hrs by trypan bl... 19674905
ADMET EC50 = 7700.0 nM 5.11 Antiproliferative activity against human SVCT-M12 cells after 72 hrs by trypan b... 19674905
Unchecked IC50 = 37200.0 nM 4.43 Inhibition of 12-O-tetradecanoylphorbol-13-acetate-induced EBV-early antigen act... 19674905

Literature References

PubMed DOI Target Context # Activities
32044231 10.1016/j.bmc.2020.115347 Signal transducer and activator of transcription 3 5
19674905 10.1016/j.bmc.2009.07.039 Unchecked 5
19674905 10.1016/j.bmc.2009.07.039 ADMET 5
32044231 10.1016/j.bmc.2020.115347 MCF7 2
19674905 10.1016/j.bmc.2009.07.039 Salmonella enteritidis 1
19674905 10.1016/j.bmc.2009.07.039 Raji 1
19674905 10.1016/j.bmc.2009.07.039 Hepatocyte 1
19674905 10.1016/j.bmc.2009.07.039 A549 1
19674905 10.1016/j.bmc.2009.07.039 PC-3 1
19674905 10.1016/j.bmc.2009.07.039 MCF7 1
19674905 10.1016/j.bmc.2009.07.039 Candida albicans 1
19674905 10.1016/j.bmc.2009.07.039 Bacillus mycoides 1
19674905 10.1016/j.bmc.2009.07.039 Pseudomonas aeruginosa 1
19674905 10.1016/j.bmc.2009.07.039 Escherichia coli 1
19674905 10.1016/j.bmc.2009.07.039 Paecilomyces variotii 1
19674905 10.1016/j.bmc.2009.07.039 Aspergillus fumigatus 1
19674905 10.1016/j.bmc.2009.07.039 Penicillium expansum 1
19674905 10.1016/j.bmc.2009.07.039 Saccharomyces cerevisiae 1
19674905 10.1016/j.bmc.2009.07.039 Naganishia albida 1
19674905 10.1016/j.bmc.2009.07.039 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine