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

CHEMBL4086414

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)oc2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086414
Phase Preclinical
Structure Type MOL
InChI Key CGIHQAWWLCUMCX-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

292.2
MW (Da)
2.59
ALogP
5
HBA
1
HBD
84.6
PSA (Ų)
0.51
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 C17H8O5
MW 292.25
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.21

Activity Summary

IC50 8 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 6.1 6.1 800.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.18 5.18 6600.0 1
MCF7
CHEMBL387
 IC50 5.05 5.05 9000.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 9000.0 1
Hs 683
CHEMBL612596
 IC50 4.96 4.96 11000.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19000.0 1
PC-3
CHEMBL390
 IC50 4.57 4.57 27000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 3 IC50 = 800.0 nM 6.1 Inhibition of recombinant human full length GST-tagged CDC25C expressed in Esche... 28431339
M-phase inducer phosphatase 1 IC50 = 6600.0 nM 5.18 Inhibition of recombinant human full length GST-tagged CDC25A expressed in Esche... 28431339
MCF7 IC50 = 9000.0 nM 5.05 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28431339
Unchecked IC50 = 9000.0 nM 5.05 Cytotoxicity against human U373n cells assessed as reduction in cell viability a... 28431339
Hs 683 IC50 = 11000.0 nM 4.96 Cytotoxicity against human Hs683 cells assessed as reduction in cell viability a... 28431339
A549 IC50 = 19000.0 nM 4.72 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28431339
PC-3 IC50 = 27000.0 nM 4.57 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28431339
SK-MEL-28 IC50 = 29000.0 nM 4.54 Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili... 28431339

Literature References

PubMed DOI Target Context # Activities
28431339 10.1016/j.ejmech.2017.04.012 M-phase inducer phosphatase 1 1
28431339 10.1016/j.ejmech.2017.04.012 M-phase inducer phosphatase 3 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

Data from ChEMBL 36 via Core Engine