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Compound Detail

CHEMBL4550959

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CN(C(=O)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C1CCS(=O)(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4550959
Phase Preclinical
Structure Type MOL
InChI Key GTEDDTCTGWKBMH-AATRIKPKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
0.37
ALogP
6
HBA
1
HBD
126.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O6S
MW 381.41
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Krueppel-like factor 5 IC50 = 3100.0 nM 5.51 Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter ... -

Data from ChEMBL 36 via Core Engine