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Compound Detail

CHEMBL4293148

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COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293148
Phase Preclinical
Structure Type MOL
InChI Key HNNNNCJHQALGTE-ONEGZZNKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.37
ALogP
8
HBA
0
HBD
109.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O5
MW 394.39
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.33 4.33 46740.0 1
HCT-116
CHEMBL394
 IC50 4.02 4.02 96340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 46740.0 nM 4.33 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 30108729
HCT-116 IC50 = 96340.0 nM 4.02 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 30108729

Literature References

PubMed DOI Target Context # Activities
30108729 10.1039/C7MD00267J HCT-116 1
30108729 10.1039/C7MD00267J PC-3 1
30108729 10.1039/C7MD00267J MCF7 1

Data from ChEMBL 36 via Core Engine