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Compound Detail

CHEMBL1460705

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O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1460705
Phase Preclinical
Structure Type MOL
InChI Key UUAUWASBALYUFD-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.62
ALogP
6
HBA
1
HBD
67.8
PSA (Ų)
0.56
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 C15H11FN4OS2
MW 346.41
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.92

Activity Summary

EC50 8 meas. best 6.42
IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.47 6.47 342.0 1
Streptokinase A
CHEMBL1293228
 EC50 6.42 6.42 382.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.31 5.42 487.0 3
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.18 6.18 663.0 1
Unchecked
CHEMBL612545
 EC50 5.85 4.99 1424.0 2
Streptococcus
CHEMBL612313
 EC50 5.59 5.59 2539.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.35 5.35 4450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 342.0 nM 6.47 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Streptokinase A EC50 = 382.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ATP-dependent molecular chaperone HSP82 EC50 = 487.0 nM 6.31 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Streptococcus sp. 'group A' EC50 = 663.0 nM 6.18 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 1424.0 nM 5.85 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Streptococcus EC50 = 2539.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Kappa-type opioid receptor IC50 = 4450.0 nM 5.35 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
ATP-dependent molecular chaperone HSP82 EC50 = 4967.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
ATP-dependent molecular chaperone HSP82 EC50 = 22440.0 nM 4.65 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 74715.0 nM 4.13 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2095176 Mycobacterium tuberculosis variant bovis BCG 1

Data from ChEMBL 36 via Core Engine