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Compound Detail

CHEMBL3128092

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CC(C)Cn1ccnc1/C=C1\CCC/C(=C\c2nccn2CC(C)C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128092
Phase Preclinical
Structure Type MOL
InChI Key PPKSXNNEFAMANC-KLCVKJMQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
4.61
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N4O
MW 366.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 6.44 6.44 360.0 1
PC-3
CHEMBL390
 IC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 360.0 nM 6.44 Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass... 24531225
PC-3 IC50 = 470.0 nM 6.33 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