Compound Detail

CHEMBL2095095

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O=C1C(Nc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2095095
Phase	Preclinical
Structure Type	MOL
InChI Key	HBKSVQFOBQYYEZ-XLNRJJMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.5

MW (Da)

4.12

ALogP

HBA

HBD

75.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H14N2O3S2
MW	394.48
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.20

Activity Summary

EC50 13 meas. best 6.84

IC50 9 meas. best 6.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.84	6.84	143.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	6.46	6.46	348.1	1
Heat shock factor protein 1 CHEMBL5313	EC50	5.96	5.96	1093.0	1
Unchecked CHEMBL612545	EC50	5.94	5.6871	1144.0	7
X-box-binding protein 1 CHEMBL1741176	IC50	5.93	5.93	1170.0	1
Streptokinase A CHEMBL1293228	EC50	5.88	5.88	1328.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.58	5.58	2600.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.55	5.55	2807.0	1
ATP-dependent molecular chaperone HSP82 CHEMBL1293251	EC50	5.48	5.48	3345.0	1
Nuclear receptor coactivator 3 CHEMBL1293301	IC50	5.42	5.42	3770.0	1
Streptococcus CHEMBL612313	EC50	5.38	5.38	4208.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	5.31	5.245	4880.0	2
Unchecked CHEMBL612545	IC50	4.98	4.735	10390.0	2
C-C chemokine receptor type 6 CHEMBL4423	IC50	4.46	4.46	34800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	143.0	nM	6.84	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Heat shock protein HSP 90-alpha	IC50	=	348.06	nM	6.46	PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s...	-
Heat shock factor protein 1	EC50	=	1093.0	nM	5.96	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Unchecked	EC50	=	1144.0	nM	5.94	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
X-box-binding protein 1	IC50	=	1170.0	nM	5.93	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
Unchecked	EC50	=	1293.0	nM	5.89	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Streptokinase A	EC50	=	1328.0	nM	5.88	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Unchecked	EC50	=	1354.0	nM	5.87	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t...	-
Unchecked	EC50	=	1500.0	nM	5.82	PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP...	-
Unchecked	EC50	=	2657.0	nM	5.58	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal...	-
DNA damage-inducible transcript 3 protein	IC50	=	2600.0	nM	5.58	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Streptococcus sp. 'group A'	EC50	=	2807.0	nM	5.55	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
ATP-dependent molecular chaperone HSP82	EC50	=	3345.0	nM	5.48	PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors...	-
Nuclear receptor coactivator 3	IC50	=	3770.0	nM	5.42	PUBCHEM_BIOASSAY: Fluorescence for the identification of compounds that decrease...	-
Unchecked	EC50	=	4127.0	nM	5.38	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Streptococcus	EC50	=	4208.0	nM	5.38	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify...	-
Unchecked	EC50	=	4635.0	nM	5.33	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Hexokinase HKDC1	IC50	=	4880.0	nM	5.31	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Hexokinase HKDC1	IC50	=	6560.0	nM	5.18	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-
Unchecked	IC50	=	10390.0	nM	4.98	PUBCHEM_BIOASSAY: uHTS fluorescence for the identification of compounds that dec...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL2094269	Trypanosoma brucei brucei	1

Data from ChEMBL 36 via Core Engine