Compound Detail

CHEMBL578585

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Cc1cc(NC(=O)Cc2cccs2)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL578585
Phase	Preclinical
Structure Type	MOL
InChI Key	OPYMOTLKQFPQGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

222.3

MW (Da)

2.23

ALogP

HBA

HBD

55.1

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C10H10N2O2S
MW	222.27
Aromatic Rings	2
Heavy Atoms	15
NP-Likeness	-3.40

Activity Summary

IC50 11 meas. best 6.16

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.16	5.785	700.0	2
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.8	5.595	1582.8	2
Protein-tyrosine kinase 2-beta CHEMBL5469	IC50	5.18	5.18	6636.0	1
Unchecked CHEMBL612545	IC50	4.89	4.89	13000.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.88	4.85	13100.0	2
Cruzipain CHEMBL3563	IC50	4.52	4.52	30000.0	1
Bcl-2-like protein 1 CHEMBL4625	IC50	4.27	4.27	53204.0	1
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	4.04	4.04	92200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	700.0	nM	6.16	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	1582.85	nM	5.8	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	3930.0	nM	5.41	PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study....	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	4051.0	nM	5.39	PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do...	-
Protein-tyrosine kinase 2-beta	IC50	=	6636.0	nM	5.18	PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche...	-
Unchecked	IC50	=	13000.0	nM	4.89	Inhibition of Beta-lactamase AmpC by quantitative high throughput screening	19908840
Dual specificity protein phosphatase 6	IC50	=	13100.0	nM	4.88	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Dual specificity protein phosphatase 6	IC50	=	15300.0	nM	4.82	PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi...	-
Cruzipain	IC50	=	30000.0	nM	4.52	Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorim...	19908840
Bcl-2-like protein 1	IC50	=	53204.0	nM	4.27	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarizatio...	-
Glyceraldehyde-3-phosphate dehydrogenase	IC50	=	92200.0	nM	4.04	PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi...	-

Literature References

PubMed	DOI	Target Context	# Activities
19908840	10.1021/jm901070c	Cruzipain	2
19908840	10.1021/jm901070c	Unchecked	1

Data from ChEMBL 36 via Core Engine