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Compound Detail

CHEMBL1332525

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CCCCn1cc[n+](-c2nc3c([N+](=O)[O-])cccc3n2C)c1.[I-]

Basic Information

ChEMBL ID CHEMBL1332525
Phase Preclinical
Structure Type MOL
InChI Key TUVRQVZPKSNXJS-UHFFFAOYSA-M
Parent Compound CHEMBL1617763
Active Moiety CHEMBL1617763
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.36
ALogP
5
HBA
0
HBD
69.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18IN5O2
MW 427.25
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyadenylate-binding protein 1
CHEMBL1293286
IC50 5.34 5.34 4550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyadenylate-binding protein 1 IC50 = 4550.0 nM 5.34 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -

Data from ChEMBL 36 via Core Engine