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Compound Detail

CHEMBL3197066

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COc1ccccc1/N=C1/SCCCN1C.I

Basic Information

ChEMBL ID CHEMBL3197066
Phase Preclinical
Structure Type MOL
InChI Key CJULZYZQPKXFNS-UEIGIMKUSA-N
Parent Compound CHEMBL3304443
Active Moiety CHEMBL3304443
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
2.75
ALogP
3
HBA
0
HBD
24.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17IN2OS
MW 364.25
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyadenylate-binding protein 1
CHEMBL1293286
IC50 5.45 5.45 3565.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyadenylate-binding protein 1 IC50 = 3565.0 nM 5.45 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -

Data from ChEMBL 36 via Core Engine