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Compound Detail

CHEMBL1349428

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O=C(C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1)c1ccc2c(c1)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1349428
Phase Preclinical
Structure Type MOL
InChI Key BGDOVNMZZRPIHA-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
3.70
ALogP
7
HBA
1
HBD
89.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N2O5S
MW 420.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

EC50 7 meas. best 6.84
IC50 1 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.84 5.804 146.0 5
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 5.26 5.26 5450.0 1
HEK293
CHEMBL614818
 EC50 4.94 4.94 11500.0 1
HEK293
CHEMBL614818
 IC50 4.73 4.73 18577.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 146.0 nM 6.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 1112.0 nM 5.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 1926.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 4204.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 5450.0 nM 5.26 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked EC50 = 7169.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
HEK293 EC50 = 11500.0 nM 4.94 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 18577.0 nM 4.73 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Data from ChEMBL 36 via Core Engine