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Compound Detail

CHEMBL1427059

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CCSc1nsc(NC(=O)Nc2cccc(F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1427059
Phase Preclinical
Structure Type MOL
InChI Key BFKGAYAKPZQXFE-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.43
ALogP
5
HBA
2
HBD
66.9
PSA (Ų)
0.85
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 C11H11FN4OS2
MW 298.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -3.07

Activity Summary

EC50 5 meas. best 5.49
IC50 5 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 5.91 5.81 1220.0 2
HEK293
CHEMBL614818
 EC50 5.49 5.49 3220.0 1
HEK293
CHEMBL614818
 IC50 5.43 5.2733 3699.5 3
Streptokinase A
CHEMBL1293228
 EC50 5.12 4.755 7634.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.0 5.0 9911.0 1
Streptococcus
CHEMBL612313
 EC50 4.68 4.68 20678.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NACHT, LRR and PYD domains-containing protein 3 IC50 = 1220.0 nM 5.91 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 1970.0 nM 5.71 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... -
HEK293 EC50 = 3220.0 nM 5.49 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 3699.5 nM 5.43 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 3816.0 nM 5.42 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Streptokinase A EC50 = 7634.0 nM 5.12 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 9911.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 10762.4 nM 4.97 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Streptococcus EC50 = 20678.0 nM 4.68 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Streptokinase A EC50 = 40456.0 nM 4.39 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -

Data from ChEMBL 36 via Core Engine