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Compound Detail

CHEMBL4567423

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O=C(NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567423
Phase Preclinical
Structure Type MOL
InChI Key XNOBJDFFNIHUAI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
2.44
ALogP
6
HBA
2
HBD
144.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O6
MW 386.36
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.43 7.43 36.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 36.83 nM 7.43 Cytotoxicity against human PC3 cells assessed as reduction in cell viability mea... 30928710

Literature References

PubMed DOI Target Context # Activities
30928710 10.1016/j.ejmech.2019.03.035 PC-3 3
30928710 10.1016/j.ejmech.2019.03.035 Putative nitroreductase 1
30928710 10.1016/j.ejmech.2019.03.035 Hep 3B2 1
30928710 10.1016/j.ejmech.2019.03.035 HUVEC 1
30928710 10.1016/j.ejmech.2019.03.035 No relevant target 1

Data from ChEMBL 36 via Core Engine