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Compound Detail

CHEMBL293458

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Cc1cc2c(o1)-c1ccccc1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293458
Phase Preclinical
Structure Type MOL
InChI Key HVBUAWKAICAILW-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

212.2
MW (Da)
2.63
ALogP
3
HBA
0
HBD
47.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8O3
MW 212.20
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.49

Activity Summary

IC50 6 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.89 5.89 1290.0 1
HeLa
CHEMBL399
 IC50 5.82 5.82 1510.0 1
U-937
CHEMBL612794
 IC50 5.8 5.8 1580.0 1
HepG2
CHEMBL395
 IC50 5.56 5.56 2770.0 1
A549
CHEMBL392
 IC50 5.52 5.52 2990.0 1
MGC-803
CHEMBL3706566
 IC50 5.45 5.45 3540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1290.0 nM 5.89 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34333396
HeLa IC50 = 1510.0 nM 5.82 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34333396
U-937 IC50 = 1580.0 nM 5.8 Antiproliferative activity against human U-937 cells assessed as reduction in ce... 34333396
HepG2 IC50 = 2770.0 nM 5.56 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34333396
A549 IC50 = 2990.0 nM 5.52 Antiproliferative activity against human A549 cells assessed as reduction in cel... 34333396
MGC-803 IC50 = 3540.0 nM 5.45 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34333396

Literature References

PubMed DOI Target Context # Activities
3669007 10.1021/jm00394a013 KB 1
34333396 10.1016/j.ejmech.2021.113708 HepG2 1
34333396 10.1016/j.ejmech.2021.113708 HeLa 1
34333396 10.1016/j.ejmech.2021.113708 MCF7 1
34333396 10.1016/j.ejmech.2021.113708 MGC-803 1
34333396 10.1016/j.ejmech.2021.113708 U-937 1
34333396 10.1016/j.ejmech.2021.113708 A549 1

Data from ChEMBL 36 via Core Engine