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Compound Detail

CHEMBL3128010

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

Basic Information

ChEMBL ID CHEMBL3128010
Phase Preclinical
Structure Type MOL
InChI Key APXONWOZTVAUEV-QGVJZHQLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
2.26
ALogP
6
HBA
0
HBD
72.4
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 C16H17N3O3
MW 299.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.10

Activity Summary

IC50 2 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 7.12 7.12 76.0 1
PC-3
CHEMBL390
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 76.0 nM 7.12 Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass... 24531225
PC-3 IC50 = 310.0 nM 6.51 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