Compound Detail

CHEMBL1304193

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CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1304193
Phase	Preclinical
Structure Type	MOL
InChI Key	XEANEUCWOMKWJS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

334.5

MW (Da)

2.24

ALogP

HBA

HBD

54.5

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H18N4OS2
MW	334.47
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-1.87

Activity Summary

IC50 12 meas. best 7.23

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	7.23	6.075	58.6	4
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	6.58	6.0525	260.0	4
DNA dC->dU-editing enzyme APOBEC-3G CHEMBL1741217	IC50	5.26	5.26	5510.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.14	4.5667	7250.0	3

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	58.6	nM	7.23	PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re...	-
Dual specificity protein phosphatase 3	IC50	=	260.0	nM	6.58	PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ...	-
Dual specificity protein phosphatase 3	IC50	=	530.0	nM	6.28	PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1050.0	nM	5.98	PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluoresce...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1140.0	nM	5.94	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o...	-
Dual specificity protein phosphatase 3	IC50	=	1270.0	nM	5.9	PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that...	-
Dual specificity protein phosphatase 3	IC50	=	3530.0	nM	5.45	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
DNA dC->dU-editing enzyme APOBEC-3G	IC50	=	5510.0	nM	5.26	PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deam...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	7060.0	nM	5.15	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	7250.0	nM	5.14	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	50300.0	nM	4.3	PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	54600.0	nM	4.26	PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ...	-

Data from ChEMBL 36 via Core Engine