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Compound Detail

CHEMBL611052

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C[C@H](O)c1cc2c(o1)C(=O)c1c(O)cccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611052
Phase Preclinical
Structure Type MOL
InChI Key CKCXAMWUYPZVFL-LURJTMIESA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
1.81
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.69
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 C14H10O5
MW 258.23
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.74

Activity Summary

EC50 5 meas. best 5.8
IC50 4 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.55 6.55 280.0 1
MDA-MB-231
CHEMBL400
 IC50 6.48 6.48 330.0 1
MCF7
CHEMBL387
 IC50 5.96 5.96 1110.0 1
PC-3
CHEMBL390
 EC50 5.8 5.8 1570.0 1
MCF7
CHEMBL387
 EC50 5.58 5.58 2610.0 1
A549
CHEMBL392
 EC50 5.37 5.37 4310.0 1
ADMET
CHEMBL612558
 EC50 4.84 4.84 14600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 280.0 nM 6.55 Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... 32044231
MDA-MB-231 IC50 = 330.0 nM 6.48 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell prolif... 32044231
MCF7 IC50 = 1110.0 nM 5.96 Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... 32044231
PC-3 EC50 = 1570.0 nM 5.8 Antiproliferative activity against human PC3 cells after 72 hrs by trypan blue e... 19674905
MCF7 EC50 = 2610.0 nM 5.58 Antiproliferative activity against human MCF7 cells after 72 hrs by trypan blue ... 19674905
A549 EC50 = 4310.0 nM 5.37 Antiproliferative activity against human A549 cells after 72 hrs by trypan blue ... 19674905
ADMET EC50 = 14600.0 nM 4.84 Antiproliferative activity against human Hs888Lu cells after 72 hrs by trypan bl... 19674905
ADMET EC50 = 14600.0 nM 4.84 Antiproliferative activity against human SVCT-M12 cells after 72 hrs by trypan b... 19674905

Literature References

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

Data from ChEMBL 36 via Core Engine