Compound Detail

CHEMBL1353227

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CCCCCc1nnc(NC(=O)Cc2cccs2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1353227
Phase	Preclinical
Structure Type	MOL
InChI Key	XEVBHUZWDDQBDC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.4

MW (Da)

3.51

ALogP

HBA

HBD

54.9

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.31	5.755	490.0	2
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	5.43	5.43	3731.0	1
Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229	IC50	4.9	4.9	12477.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.76	4.715	17200.0	2
Glyceraldehyde-3-phosphate dehydrogenase CHEMBL2284	IC50	4.01	4.01	98600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	490.0	nM	6.31	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ...	-
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	3731.0	nM	5.43	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	6280.0	nM	5.2	PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study....	-
Nuclear receptor subfamily 4immunitygroup A member 1	IC50	=	12477.0	nM	4.9	PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe...	-
Dual specificity protein phosphatase 6	IC50	=	17200.0	nM	4.76	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Dual specificity protein phosphatase 6	IC50	=	21400.0	nM	4.67	PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi...	-
Glyceraldehyde-3-phosphate dehydrogenase	IC50	=	98600.0	nM	4.01	PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi...	-

Data from ChEMBL 36 via Core Engine