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Compound Detail

CHEMBL1416798

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COc1ccc(C(=O)C[N+]2(C)CCOCC2)cc1.[I-]

Basic Information

ChEMBL ID CHEMBL1416798
Phase Preclinical
Structure Type MOL
InChI Key PRJLIUXPCDDGBD-UHFFFAOYSA-M
Parent Compound CHEMBL1620143
Active Moiety CHEMBL1620143
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
1.35
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20INO3
MW 377.22
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyadenylate-binding protein 1
CHEMBL1293286
IC50 5.36 5.36 4405.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyadenylate-binding protein 1 IC50 = 4405.0 nM 5.36 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -

Data from ChEMBL 36 via Core Engine