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Compound Detail

CHEMBL3128005

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CCC(C)n1ccnc1/C=C1\CN(C)C/C(=C\c2nccn2C(C)CC)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128005
Phase Preclinical
Structure Type MOL
InChI Key RCJGOSCIDCTLIK-KLCVKJMQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
4.00
ALogP
6
HBA
0
HBD
56.0
PSA (Ų)
0.71
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 C22H31N5O
MW 381.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 8.0 8.0 10.0 1
PC-3
CHEMBL390
 IC50 5.18 5.18 6630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 10.0 nM 8.0 Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass... 24531225
PC-3 IC50 = 6630.0 nM 5.18 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