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Compound Detail

CHEMBL1583914

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C=CCSc1nsc(NC(=O)Nc2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1583914
Phase Preclinical
Structure Type MOL
InChI Key KESQPYQLWULQEX-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.60
ALogP
5
HBA
2
HBD
66.9
PSA (Ų)
0.65
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 C12H11FN4OS2
MW 310.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.56

Activity Summary

EC50 5 meas. best 5.45
IC50 3 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.58 5.3667 2638.5 3
HEK293
CHEMBL614818
 EC50 5.45 5.45 3560.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.43 5.03 3698.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.09 5.09 8131.0 1
Streptococcus
CHEMBL612313
 EC50 4.52 4.52 30434.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 2638.5 nM 5.58 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 2928.0 nM 5.53 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 3560.0 nM 5.45 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Streptokinase A EC50 = 3698.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 8131.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 10139.74 nM 4.99 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Streptokinase A EC50 = 23360.0 nM 4.63 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptococcus EC50 = 30434.0 nM 4.52 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine