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Compound Detail

CHEMBL3128097

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Cc1nc(/C=C2\CCC/C(=C\c3coc(C)n3)C2=O)co1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128097
Phase Preclinical
Structure Type MOL
InChI Key VZKHZHNFLNXNRQ-PWHKKFIBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
3.50
ALogP
5
HBA
0
HBD
69.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O3
MW 284.31
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.09

Activity Summary

IC50 2 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.78 5.78 1650.0 1
PC-3
CHEMBL390
 IC50 5.71 5.71 1970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 1650.0 nM 5.78 Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass... 24531225
PC-3 IC50 = 1970.0 nM 5.71 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