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Compound Detail

CHEMBL3128007

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CN1C/C(=C\c2ccnn2C)C(=O)/C(=C/c2ccnn2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128007
Phase Preclinical
Structure Type MOL
InChI Key IPJFJMKJJXTBQT-QHKWOANTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
1.14
ALogP
6
HBA
0
HBD
56.0
PSA (Ų)
0.78
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 C16H19N5O
MW 297.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.99 5.99 1020.0 1
DU-145
CHEMBL613508
 IC50 5.79 5.79 1640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1020.0 nM 5.99 Cytotoxicity against human PC3 cells after 5 days by trypan blue exclusion assay 24531225
DU-145 IC50 = 1640.0 nM 5.79 Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass... 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