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Compound Detail

CHEMBL3128001

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Cc1cc(/C=C/C(=O)/C=C/c2cc(C)on2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128001
Phase Preclinical
Structure Type MOL
InChI Key NSTCKOIXZILOMR-GGWOSOGESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)
2.58
ALogP
5
HBA
0
HBD
69.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2O3
MW 244.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 7.38 7.38 42.0 1
PC-3
CHEMBL390
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 42.0 nM 7.38 Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass... 24531225
PC-3 IC50 = 250.0 nM 6.6 Cytotoxicity against human PC3 cells after 5 days by trypan blue exclusion assay 24531225

Literature References

PubMed DOI Target Context # Activities
24531225 10.1016/j.ejmech.2014.01.041 PC-3 1
24531225 10.1016/j.ejmech.2014.01.041 DU-145 1

Data from ChEMBL 36 via Core Engine