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Compound Detail

CHEMBL4082819

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O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082819
Phase Preclinical
Structure Type MOL
InChI Key ZYDXDOJLAALCSU-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

309.7
MW (Da)
3.27
ALogP
3
HBA
1
HBD
67.0
PSA (Ų)
0.65
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 C17H8ClNO3
MW 309.71
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.30

Activity Summary

IC50 8 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
Hs 683
CHEMBL612596
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.7 5.7 2000.0 1
PC-3
CHEMBL390
 IC50 5.4 5.4 4000.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.39 5.39 4040.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.3 5.3 5000.0 1
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 130.0 nM 6.89 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28431339
Unchecked IC50 = 1000.0 nM 6.0 Cytotoxicity against human U373n cells assessed as reduction in cell viability a... 28431339
Hs 683 IC50 = 1000.0 nM 6.0 Cytotoxicity against human Hs683 cells assessed as reduction in cell viability a... 28431339
MCF7 IC50 = 2000.0 nM 5.7 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28431339
PC-3 IC50 = 4000.0 nM 5.4 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28431339
M-phase inducer phosphatase 1 IC50 = 4040.0 nM 5.39 Inhibition of recombinant human full length GST-tagged CDC25A expressed in Esche... 28431339
SK-MEL-28 IC50 = 5000.0 nM 5.3 Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili... 28431339
M-phase inducer phosphatase 3 IC50 = 5500.0 nM 5.26 Inhibition of recombinant human full length GST-tagged CDC25C expressed in Esche... 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