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Compound Detail

CHEMBL1969088

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CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2O)sc(C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1969088
Phase Preclinical
Structure Type MOL
InChI Key UYJIFFBOCONFHH-CAOOACKPSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.91
ALogP
7
HBA
1
HBD
102.0
PSA (Ų)
0.38
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 C16H16N2O5S
MW 348.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyadenylate-binding protein 1
CHEMBL1293286
 IC50 4.44 4.44 36130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyadenylate-binding protein 1 IC50 = 36400.0 nM 4.44 PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA... -
Polyadenylate-binding protein 1 IC50 = 36130.0 nM 4.44 PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetyla... -

Data from ChEMBL 36 via Core Engine