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Compound Detail

CHEMBL3196732

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O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3196732
Phase Preclinical
Structure Type MOL
InChI Key ZZLAGWORHMFDPQ-KOEQRZSOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.48
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.36
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 C24H23N3O4
MW 417.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.5 5.5 3160.0 1
NS3
CHEMBL1293269
 IC50 5.12 5.12 7654.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3160.0 nM 5.5 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
NS3 IC50 = 7654.0 nM 5.12 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine