Compound Detail

CHEMBL1504939

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CN1CCN(C(=S)C(=O)Nc2ccc(Br)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1504939
Phase	Preclinical
Structure Type	MOL
InChI Key	VZRHEZSOEBDPOH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

342.3

MW (Da)

1.96

ALogP

HBA

HBD

35.6

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	6.41	5.6267	386.0	3
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	6.37	6.37	431.0	1
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.29	5.29	5110.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	5.18	5.18	6570.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.14	4.5167	7260.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein phosphatase 3	IC50	=	386.0	nM	6.41	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P...	-
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	431.0	nM	6.37	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P...	-
Dual specificity protein phosphatase 3	IC50	=	4000.0	nM	5.4	PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	5110.0	nM	5.29	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	6570.0	nM	5.18	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	7260.0	nM	5.14	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Dual specificity protein phosphatase 3	IC50	=	8520.0	nM	5.07	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	57700.0	nM	4.24	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	67900.0	nM	4.17	PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ...	-

Data from ChEMBL 36 via Core Engine