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Compound Detail

CHEMBL4066424

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CCN(CC)c1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066424
Phase Preclinical
Structure Type MOL
InChI Key MIGJHXODTMVLAA-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.73
ALogP
5
HBA
0
HBD
67.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO4
MW 347.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.30

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 6.52 6.52 300.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.92 5.92 1200.0 1
PC-3
CHEMBL390
 IC50 4.35 4.35 45000.0 1
MCF7
CHEMBL387
 IC50 4.24 4.24 58000.0 1
Unchecked
CHEMBL612545
 IC50 4.23 4.23 59000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.14 4.14 72000.0 1
A549
CHEMBL392
 IC50 4.01 4.01 98000.0 1
Hs 683
CHEMBL612596
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 3 IC50 = 300.0 nM 6.52 Inhibition of recombinant human full length GST-tagged CDC25C expressed in Esche... 28431339
M-phase inducer phosphatase 1 IC50 = 1200.0 nM 5.92 Inhibition of recombinant human full length GST-tagged CDC25A expressed in Esche... 28431339
PC-3 IC50 = 45000.0 nM 4.35 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28431339
MCF7 IC50 = 58000.0 nM 4.24 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28431339
Unchecked IC50 = 59000.0 nM 4.23 Cytotoxicity against human U373n cells assessed as reduction in cell viability a... 28431339
SK-MEL-28 IC50 = 72000.0 nM 4.14 Cytotoxicity against human SK-MEL-28 cells assessed as reduction in cell viabili... 28431339
A549 IC50 = 98000.0 nM 4.01 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28431339
Hs 683 IC50 = 98000.0 nM 4.01 Cytotoxicity against human Hs683 cells assessed as reduction in cell viability a... 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