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Compound Detail

CHEMBL1976537

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Cc1coc2c1C(=O)C(=O)c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1976537
Phase Preclinical
Structure Type MOL
InChI Key DUCWGVDQQLUJTG-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
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 1.23

Activity Summary

IC50 8 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.07 5.6 850.0 2
HeLa
CHEMBL399
 IC50 6.02 6.02 950.0 1
U-937
CHEMBL612794
 IC50 5.92 5.92 1190.0 1
MCF7
CHEMBL387
 IC50 5.8 5.8 1580.0 1
MGC-803
CHEMBL3706566
 IC50 5.72 5.72 1920.0 1
HepG2
CHEMBL395
 IC50 5.69 5.69 2060.0 1
NCI-H596
CHEMBL612256
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 850.0 nM 6.07 Antiproliferative activity against human A549 cells assessed as reduction in cel... 34333396
HeLa IC50 = 950.0 nM 6.02 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 34333396
U-937 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human U-937 cells assessed as reduction in ce... 34333396
MCF7 IC50 = 1580.0 nM 5.8 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34333396
MGC-803 IC50 = 1920.0 nM 5.72 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 34333396
HepG2 IC50 = 2060.0 nM 5.69 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 34333396
A549 IC50 = 7400.0 nM 5.13 Cytotoxicity against NQO-1 rich human A549 cells assessed as inhibition of cell ... 24874653
NCI-H596 IC50 = 10000.0 nM 5.0 Cytotoxicity against NQO-1 deficient human NCI-H596 cells assessed as inhibition... 24874653

Literature References

PubMed DOI Target Context # Activities
24874653 10.1016/j.ejmech.2014.05.041 NAD(P)H dehydrogenase [quinone] 1 1
24874653 10.1016/j.ejmech.2014.05.041 A549 1
24874653 10.1016/j.ejmech.2014.05.041 NCI-H596 1
24874653 10.1016/j.ejmech.2014.05.041 ADMET 1
28214631 10.1016/j.ejmech.2017.02.004 NAD(P)H dehydrogenase [quinone] 1 1
28214631 10.1016/j.ejmech.2017.02.004 NADPH--cytochrome P450 reductase 1
28214631 10.1016/j.ejmech.2017.02.004 Unchecked 1
28214631 10.1016/j.ejmech.2017.02.004 No relevant target 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