Compound Detail

CHEMBL2000517

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O=C1C(Nc2ccc(O)cc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2000517
Phase	Preclinical
Structure Type	MOL
InChI Key	YXKCWSSSTBYFQS-XLNRJJMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

410.5

MW (Da)

3.82

ALogP

HBA

HBD

95.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H14N2O4S2
MW	410.48
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.97

Activity Summary

IC50 15 meas. best 6.37

EC50 9 meas. best 6.91

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein RecA CHEMBL1741171	EC50	6.91	6.91	123.0	1
Unchecked CHEMBL612545	EC50	6.63	5.998	236.0	5
Unchecked CHEMBL612545	IC50	6.37	5.66	427.9	5
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	6.18	6.18	656.4	1
Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736	IC50	6.16	6.16	697.6	1
X-box-binding protein 1 CHEMBL1741176	IC50	5.92	5.92	1210.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.92	5.92	1190.0	1
Sphingosine 1-phosphate receptor 4 CHEMBL3230	IC50	5.78	5.78	1648.0	1
Streptococcus sp. 'group A' CHEMBL612389	EC50	5.77	5.77	1681.0	1
Streptokinase A CHEMBL1293228	EC50	5.71	5.71	1969.0	1
Nuclear receptor coactivator 3 CHEMBL1293301	IC50	5.57	5.57	2690.0	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.37	5.37	4232.0	1
Hexokinase HKDC1 CHEMBL1741200	IC50	5.2	5.14	6280.0	2
Streptococcus CHEMBL612313	EC50	5.15	5.15	7103.0	1
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 CHEMBL3964	IC50	4.53	4.53	29318.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein RecA	EC50	=	123.0	nM	6.91	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	EC50	=	236.0	nM	6.63	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Unchecked	IC50	=	427.89	nM	6.37	PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc...	-
Unchecked	EC50	=	486.0	nM	6.31	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C...	-
Unchecked	EC50	=	550.0	nM	6.26	PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to...	-
Heat shock protein HSP 90-alpha	IC50	=	656.4	nM	6.18	PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s...	-
Tyrosyl-DNA phosphodiesterase 2	IC50	=	697.64	nM	6.16	PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response...	-
Unchecked	IC50	=	702.0	nM	6.15	PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI...	-
Unchecked	IC50	=	975.0	nM	6.01	PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity...	-
X-box-binding protein 1	IC50	=	1210.0	nM	5.92	PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)...	-
DNA damage-inducible transcript 3 protein	IC50	=	1190.0	nM	5.92	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Sphingosine 1-phosphate receptor 4	IC50	=	1648.0	nM	5.78	PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin...	-
Streptococcus sp. 'group A'	EC50	=	1681.0	nM	5.77	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Streptokinase A	EC50	=	1969.0	nM	5.71	PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden...	-
Nuclear receptor coactivator 3	IC50	=	2690.0	nM	5.57	PUBCHEM_BIOASSAY: Fluorescence for the identification of compounds that decrease...	-
Unchecked	EC50	=	2877.0	nM	5.54	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito...	-
Sphingosine 1-phosphate receptor 1	IC50	=	4232.0	nM	5.37	PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C...	-
Unchecked	IC50	=	5180.0	nM	5.29	PUBCHEM_BIOASSAY: uHTS fluorescence for the identification of compounds that dec...	-
Unchecked	EC50	=	5589.0	nM	5.25	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi...	-
Hexokinase HKDC1	IC50	=	6280.0	nM	5.2	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ...	-

Data from ChEMBL 36 via Core Engine