Compound Detail

CHEMBL1578482

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Oc1cc(CSc2ccc(Cl)cc2)nc(-c2ccccn2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1578482
Phase	Preclinical
Structure Type	MOL
InChI Key	IWNUQKTYIYGTEN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

329.8

MW (Da)

4.19

ALogP

HBA

HBD

58.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H12ClN3OS
MW	329.81
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-2.10

Activity Summary

IC50 13 meas. best 6.1

EC50 10 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.0	5.875	100.0	4
Streptokinase A CHEMBL1293228	EC50	6.43	6.43	371.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	6.31	6.31	489.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	6.28	6.28	531.0	1
Trypanosoma cruzi CHEMBL368	IC50	6.1	5.85	794.3	4
Trypanosoma brucei brucei CHEMBL612851	IC50	6.1	6.05	794.3	2
Leishmania donovani CHEMBL367	IC50	5.8	5.55	1584.9	4
Kappa-type opioid receptor CHEMBL237	IC50	5.31	5.31	4860.0	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.23	5.23	5926.0	1
Streptococcus CHEMBL612313	EC50	5.17	5.17	6822.0	1
Large ribosomal subunit protein eL19A CHEMBL1741172	EC50	4.89	4.89	12930.0	1
Type-1 angiotensin II receptor CHEMBL227	IC50	4.89	4.89	12955.0	1
Sterol 14-alpha demethylase CHEMBL1075110	IC50	4.2	4.2	63095.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Streptokinase A	EC50	=	371.0	nM	6.43	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptococcus sp. 'group A'	EC50	=	489.0	nM	6.31	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
ATP-dependent molecular chaperone HSP82	EC50	=	531.0	nM	6.28	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Unchecked	EC50	=	549.0	nM	6.26	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Trypanosoma cruzi	IC50	=	794.33	nM	6.1	GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se...	-
Trypanosoma brucei brucei	IC50	=	794.33	nM	6.1	GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity...	-
Trypanosoma brucei brucei	IC50	=	1000.0	nM	6.0	GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl...	-
Trypanosoma cruzi	IC50	=	1000.0	nM	6.0	GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This...	-
Trypanosoma cruzi	IC50	=	1584.89	nM	5.8	GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed...	-
Leishmania donovani	IC50	=	1584.89	nM	5.8	GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit...	-
Leishmania donovani	IC50	=	1995.26	nM	5.7	GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla...	-
Trypanosoma cruzi	IC50	=	3162.28	nM	5.5	GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ...	-
Leishmania donovani	IC50	=	3981.07	nM	5.4	GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat...	-
Kappa-type opioid receptor	IC50	=	4860.0	nM	5.31	PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa...	-
Leishmania donovani	IC50	=	5011.87	nM	5.3	GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates...	-
Heat shock factor protein 1	EC50	=	5926.0	nM	5.23	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o...	-
Unchecked	EC50	=	5915.0	nM	5.23	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Streptococcus	EC50	=	6822.0	nM	5.17	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	EC50	=	9842.0	nM	5.01	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3430912	Leishmania donovani	4
-	10.6019/CHEMBL3430912	Trypanosoma cruzi	4
-	10.6019/CHEMBL3430912	Trypanosoma brucei brucei	2
-	10.6019/CHEMBL2095176	Mycobacterium tuberculosis variant bovis BCG	1
-	10.6019/CHEMBL3430912	HepG2	1
-	10.6019/CHEMBL3430912	Sterol 14-alpha demethylase	1

Data from ChEMBL 36 via Core Engine