Compound Detail

CHEMBL1385949

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COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1385949
Phase	Preclinical
Structure Type	MOL
InChI Key	HNDWHMKTONQBSA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

412.0

MW (Da)

5.27

ALogP

HBA

HBD

27.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H34ClN3OS
MW	412.04
Aromatic Rings	1
Heavy Atoms	27
NP-Likeness	-1.85

Activity Summary

IC50 10 meas. best 6.67

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	6.67	6.044	216.0	5
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.18	6.18	662.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	6.17	6.17	676.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	5.41	5.41	3860.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	4.84	4.545	14300.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein phosphatase 3	IC50	=	216.0	nM	6.67	PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ...	-
Dual specificity protein phosphatase 3	IC50	=	271.0	nM	6.57	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	662.0	nM	6.18	PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluoresce...	-
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	676.0	nM	6.17	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P...	-
Dual specificity protein phosphatase 3	IC50	=	1260.0	nM	5.9	PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ...	-
Dual specificity protein phosphatase 3	IC50	=	2090.0	nM	5.68	PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that...	-
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	3860.0	nM	5.41	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o...	-
Dual specificity protein phosphatase 3	IC50	=	4010.0	nM	5.4	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	14300.0	nM	4.84	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	56600.0	nM	4.25	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-

Data from ChEMBL 36 via Core Engine