Compound Detail

CHEMBL1550032

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Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccccc3Cl)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1550032
Phase	Preclinical
Structure Type	MOL
InChI Key	NENBDFQKXWUNCK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.8

MW (Da)

4.66

ALogP

HBA

HBD

76.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 5.81

EC50 1 meas. best 5.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.81	5.81	1560.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.81	5.81	1550.0	1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	5.7	5.7	1988.0	1
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	EC50	5.53	5.53	2940.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	5.53	5.53	2940.0	1
Unchecked CHEMBL612545	IC50	5.28	5.04	5210.0	2
HEK293 CHEMBL614818	IC50	5.01	5.01	9679.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	1550.0	nM	5.81	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P...	-
Dual specificity protein phosphatase 3	IC50	=	1560.0	nM	5.81	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P...	-
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	1988.0	nM	5.7	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
Nucleotide-binding oligomerization domain-containing protein 2	EC50	=	2940.0	nM	5.53	PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th...	-
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	2940.0	nM	5.53	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o...	-
Unchecked	IC50	=	5210.0	nM	5.28	PubChem BioAssay. SAR confirmation of uHTS small molecule inhibitors of Low Mole...	-
HEK293	IC50	=	9679.0	nM	5.01	PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN...	-
Unchecked	IC50	=	15700.0	nM	4.8	PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular...	-

Data from ChEMBL 36 via Core Engine