Compound Detail

CHEMBL1505300

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Cc1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1505300
Phase	Preclinical
Structure Type	MOL
InChI Key	LCVNTDGCWYGYIW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

3.36

ALogP

HBA

HBD

59.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.92

EC50 2 meas. best 4.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.92	5.92	1210.0	1
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.77	5.77	1710.0	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.56	5.56	2740.0	1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	5.5	5.5	3163.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	5.38	5.38	4170.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.24	5.24	5790.0	1
26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629	IC50	4.75	4.75	17600.0	1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 CHEMBL2095163	EC50	4.67	4.67	21650.0	1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 CHEMBL2095162	EC50	4.49	4.49	32230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein phosphatase 3	IC50	=	1210.0	nM	5.92	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P...	-
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	1710.0	nM	5.77	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P...	-
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	2740.0	nM	5.56	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ...	-
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	3163.0	nM	5.5	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	4170.0	nM	5.38	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o...	-
72 kDa type IV collagenase	IC50	=	5790.0	nM	5.24	PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ...	-
26S proteasome non-ATPase regulatory subunit 14	IC50	=	17600.0	nM	4.75	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F...	-
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2	EC50	=	21650.0	nM	4.67	PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as...	-
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1	EC50	=	32230.0	nM	4.49	PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as...	-

Data from ChEMBL 36 via Core Engine