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Compound Detail

CHEMBL1304640

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O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1304640
Phase Preclinical
Structure Type MOL
InChI Key PJDFICYTYKCMAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
3.13
ALogP
7
HBA
2
HBD
116.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O4S
MW 493.59
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyadenylate-binding protein 1
CHEMBL1293286
 IC50 4.51 4.51 31200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyadenylate-binding protein 1 IC50 = 31200.0 nM 4.51 PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetyla... -

Data from ChEMBL 36 via Core Engine