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Compound Detail

CHEMBL4097725

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O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097725
Phase Preclinical
Structure Type MOL
InChI Key SMUFAVRUIRRBBA-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

310.7
MW (Da)
3.53
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 C17H7ClO4
MW 310.69
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.57

Activity Summary

IC50 9 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 6.11 6.11 770.0 1
Hs 683
CHEMBL612596
 IC50 5.92 5.92 1200.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.79 5.79 1610.0 1
MCF7
CHEMBL387
 IC50 5.55 5.55 2800.0 1
A549
CHEMBL392
 IC50 5.5 5.5 3200.0 1
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3700.0 1
PC-3
CHEMBL390
 IC50 5.36 5.36 4400.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.11 5.11 7800.0 1
A-431
CHEMBL614069
 IC50 4.54 4.54 29170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 3 IC50 = 770.0 nM 6.11 Inhibition of recombinant human full length GST-tagged CDC25C expressed in Esche... 28431339
Hs 683 IC50 = 1200.0 nM 5.92 Cytotoxicity against human Hs683 cells assessed as reduction in cell viability a... 28431339
M-phase inducer phosphatase 1 IC50 = 1610.0 nM 5.79 Inhibition of recombinant human full length GST-tagged CDC25A expressed in Esche... 28431339
MCF7 IC50 = 2800.0 nM 5.55 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28431339
A549 IC50 = 3200.0 nM 5.5 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28431339
Unchecked IC50 = 3700.0 nM 5.43 Cytotoxicity against human U373n cells assessed as reduction in cell viability a... 28431339
PC-3 IC50 = 4400.0 nM 5.36 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28431339
SK-MEL-28 IC50 = 7800.0 nM 5.11 Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili... 28431339
A-431 IC50 = 29170.0 nM 4.54 Cytotoxicity against human A431 cells assessed as reduction in cell viability af... 28431339

Literature References

PubMed DOI Target Context # Activities
28431339 10.1016/j.ejmech.2017.04.012 A-431 15
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