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Compound Detail

CHEMBL2006780

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COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccncc3)c([N+](=O)[O-])c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2006780
Phase Preclinical
Structure Type MOL
InChI Key HUWRZLHDLQZXKG-HYARGMPZSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.64
ALogP
8
HBA
2
HBD
135.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N5O5S
MW 441.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.90

Activity Summary

IC50 3 meas. best 5.67
EC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.67 5.2767 2112.0 3
HEK293
CHEMBL614818
 EC50 5.36 5.36 4330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 2112.0 nM 5.67 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 3904.5 nM 5.41 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 EC50 = 4330.0 nM 5.36 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 17783.21 nM 4.75 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -

Data from ChEMBL 36 via Core Engine