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Compound Detail

CHEMBL1329129

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O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1329129
Phase Preclinical
Structure Type MOL
InChI Key IGXMACWXMFRFIO-UHFFFAOYSA-N
7
Targets
17
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

341.2
MW (Da)
3.02
ALogP
3
HBA
3
HBD
66.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10Cl2N4OS
MW 341.22
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.62

Activity Summary

EC50 12 meas. best 6.07
IC50 5 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.07 5.3783 853.0 6
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.95 5.45 1131.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.78 5.78 1661.0 1
Hexokinase HKDC1
CHEMBL1741200
 EC50 5.66 5.66 2200.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.64 5.64 2297.0 1
Streptococcus
CHEMBL612313
 EC50 5.48 5.48 3322.0 1
Unchecked
CHEMBL612545
 IC50 4.87 4.6725 13580.0 4
No relevant target
CHEMBL2362975
 IC50 4.34 4.34 45353.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 853.0 nM 6.07 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 1131.0 nM 5.95 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1531.0 nM 5.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptokinase A EC50 = 1661.0 nM 5.78 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 1890.0 nM 5.72 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Hexokinase HKDC1 EC50 = 2200.0 nM 5.66 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -
Streptococcus sp. 'group A' EC50 = 2297.0 nM 5.64 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3322.0 nM 5.48 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 5022.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 10488.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
ATP-dependent molecular chaperone HSP82 EC50 = 11321.0 nM 4.95 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked IC50 = 13580.0 nM 4.87 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 18383.0 nM 4.74 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 18820.0 nM 4.72 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 41973.0 nM 4.38 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked IC50 = 43514.0 nM 4.36 PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res... -
No relevant target IC50 = 45353.0 nM 4.34 PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-... -

Data from ChEMBL 36 via Core Engine