Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4098262

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098262
Phase Preclinical
Structure Type MOL
InChI Key HFHCEBAWIQEUHF-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

276.2
MW (Da)
2.88
ALogP
4
HBA
0
HBD
64.3
PSA (Ų)
0.47
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 C17H8O4
MW 276.25
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.84

Activity Summary

IC50 13 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 5.64 5.64 2300.0 2
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.24 5.24 5800.0 2
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 4.84 4.84 14400.0 2
MCF7
CHEMBL387
 IC50 4.8 4.8 16000.0 1
A-431
CHEMBL614069
 IC50 4.79 4.79 16020.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.75 18000.0 1
Hs 683
CHEMBL612596
 IC50 4.7 4.7 20000.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.54 4.54 29000.0 1
PC-3
CHEMBL390
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 3 IC50 = 2300.0 nM 5.64 Inhibition of recombinant human full length GST-tagged CDC25C expressed in Esche... 28431339
M-phase inducer phosphatase 3 IC50 = 2300.0 nM 5.64 Inhibition of CDC25C (unknown origin) 32603979
M-phase inducer phosphatase 1 IC50 = 5800.0 nM 5.24 Inhibition of recombinant human full length GST-tagged CDC25A expressed in Esche... 28431339
M-phase inducer phosphatase 1 IC50 = 5800.0 nM 5.24 Inhibition of CDC25A (unknown origin) 32603979
M-phase inducer phosphatase 2 IC50 = 14400.0 nM 4.84 Inhibition of recombinant human GST-tagged truncated CDC25B expressed in bacteri... 28431339
M-phase inducer phosphatase 2 IC50 = 14400.0 nM 4.84 Inhibition of CDC25B (unknown origin) 32603979
MCF7 IC50 = 16000.0 nM 4.8 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28431339
A-431 IC50 = 16020.0 nM 4.79 Cytotoxicity against human A431 cells assessed as reduction in cell viability af... 28431339
Unchecked IC50 = 18000.0 nM 4.75 Cytotoxicity against human U373n cells assessed as reduction in cell viability a... 28431339
Hs 683 IC50 = 20000.0 nM 4.7 Cytotoxicity against human Hs683 cells assessed as reduction in cell viability a... 28431339
A549 IC50 = 26000.0 nM 4.58 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28431339
SK-MEL-28 IC50 = 29000.0 nM 4.54 Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili... 28431339
PC-3 IC50 = 32000.0 nM 4.5 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28431339

Literature References

PubMed DOI Target Context # Activities
28431339 10.1016/j.ejmech.2017.04.012 A-431 14
28431339 10.1016/j.ejmech.2017.04.012 M-phase inducer phosphatase 3 3
28431339 10.1016/j.ejmech.2017.04.012 M-phase inducer phosphatase 1 1
28431339 10.1016/j.ejmech.2017.04.012 A549 1
28431339 10.1016/j.ejmech.2017.04.012 MCF7 1
28431339 10.1016/j.ejmech.2017.04.012 PC-3 1
28431339 10.1016/j.ejmech.2017.04.012 Unchecked 1
28431339 10.1016/j.ejmech.2017.04.012 Hs 683 1
28431339 10.1016/j.ejmech.2017.04.012 SK-MEL-28 1
28431339 10.1016/j.ejmech.2017.04.012 M-phase inducer phosphatase 2 1
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 1 1
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 3 1
32603979 10.1016/j.ejmech.2020.112374 M-phase inducer phosphatase 2 1

Data from ChEMBL 36 via Core Engine