Compound Detail

CHEMBL1393151

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O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1393151
Phase	Preclinical
Structure Type	MOL
InChI Key	HBNOSXCFGXWLCL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

445.3

MW (Da)

4.53

ALogP

HBA

HBD

91.6

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H13BrN2O4S
MW	445.29
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.54

Activity Summary

IC50 12 meas. best 6.65

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	6.65	5.692	226.0	5
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.64	6.57	227.0	2
72 kDa type IV collagenase CHEMBL333	IC50	5.43	5.43	3680.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.82	4.82	15200.0	1
Dual specificity protein phosphatase 6 CHEMBL5511	IC50	4.25	4.185	55800.0	2
Prothrombin CHEMBL4471	IC50	4.22	4.22	60700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein phosphatase 3	IC50	=	226.0	nM	6.65	PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	227.0	nM	6.64	PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	314.0	nM	6.5	PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluoresce...	-
Dual specificity protein phosphatase 3	IC50	=	1880.0	nM	5.73	PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit...	-
Dual specificity protein phosphatase 3	IC50	=	3350.0	nM	5.47	PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ...	-
Dual specificity protein phosphatase 3	IC50	=	3630.0	nM	5.44	PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies....	-
72 kDa type IV collagenase	IC50	=	3680.0	nM	5.43	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
Dual specificity protein phosphatase 3	IC50	=	6720.0	nM	5.17	PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	15200.0	nM	4.82	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
Dual specificity protein phosphatase 6	IC50	=	55800.0	nM	4.25	PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as...	-
Prothrombin	IC50	=	60700.0	nM	4.22	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
Dual specificity protein phosphatase 6	IC50	=	76700.0	nM	4.12	PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela...	-

Data from ChEMBL 36 via Core Engine