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Compound Detail

CHEMBL4066643

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COc1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066643
Phase Preclinical
Structure Type MOL
InChI Key JODOIXOYNDWRKU-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
2.89
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H10O5
MW 306.27
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.81

Activity Summary

IC50 8 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 6.01 6.01 980.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.54 5.54 2880.0 1
MCF7
CHEMBL387
 IC50 5.05 5.05 9000.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.8 16000.0 1
Hs 683
CHEMBL612596
 IC50 4.62 4.62 24000.0 1
A549
CHEMBL392
 IC50 4.52 4.52 30000.0 1
PC-3
CHEMBL390
 IC50 4.51 4.51 31000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 3 IC50 = 980.0 nM 6.01 Inhibition of recombinant human full length GST-tagged CDC25C expressed in Esche... 28431339
M-phase inducer phosphatase 1 IC50 = 2880.0 nM 5.54 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 = 16000.0 nM 4.8 Cytotoxicity against human U373n cells assessed as reduction in cell viability a... 28431339
Hs 683 IC50 = 24000.0 nM 4.62 Cytotoxicity against human Hs683 cells assessed as reduction in cell viability a... 28431339
A549 IC50 = 30000.0 nM 4.52 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28431339
PC-3 IC50 = 31000.0 nM 4.51 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28431339
SK-MEL-28 IC50 = 31000.0 nM 4.51 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