Compound Detail

CHEMBL1672291

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CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672291
Phase	Preclinical
Structure Type	MOL
InChI Key	IOSUGCLQHJKTCK-NDENLUEZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.0

MW (Da)

3.30

ALogP

HBA

HBD

107.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.0

Ki 1 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	Ki	6.16	6.16	690.0	1
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	6.0	6.0	1000.0	1
Dual specificity protein phosphatase 3 CHEMBL2635	IC50	5.52	5.115	3020.0	2
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	5.49	5.49	3240.0	1
Kinesin-like protein KIF11 CHEMBL4581	IC50	5.34	5.34	4600.0	1
Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628	IC50	5.33	5.33	4680.0	1
Envelope glycoprotein gp160 CHEMBL1293311	IC50	4.87	4.87	13400.0	1
Dual specificity protein phosphatase 6 CHEMBL1250381	IC50	4.38	4.38	42000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	Ki	=	690.0	nM	6.16	Competitive inhibition of recombinant HePTP expressed in Escherichia coli by Mic...	21503265
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	1000.0	nM	6.0	Inhibition of recombinant HePTP expressed in Escherichia coli	21503265
Dual specificity protein phosphatase 3	IC50	=	3020.0	nM	5.52	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P...	-
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	3240.0	nM	5.49	PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P...	-
Kinesin-like protein KIF11	IC50	=	4600.0	nM	5.34	Inhibition EG5 (unknown origin)	30055887
Tyrosine-protein phosphatase non-receptor type 5	IC50	=	4680.0	nM	5.33	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o...	-
Envelope glycoprotein gp160	IC50	=	13400.0	nM	4.87	PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno...	-
Dual specificity protein phosphatase 3	IC50	=	19500.0	nM	4.71	Inhibition of recombinant VHR expressed in Escherichia coli	21503265
Dual specificity protein phosphatase 6	IC50	=	42000.0	nM	4.38	Inhibition of recombinant MKP3 expressed in Escherichia coli	21503265

PubMed	DOI	Target Context	# Activities
21503265	10.1021/ml100103p	Tyrosine-protein phosphatase non-receptor type 7	9
21503265	10.1021/ml100103p	Unchecked	8
21503265	10.1021/ml100103p	Dual specificity protein phosphatase 3	2
21503265	10.1021/ml100103p	Dual specificity protein phosphatase 6	1
30055887	10.1016/j.bmcl.2018.07.007	Kinesin-like protein KIF11	1

Data from ChEMBL 36 via Core Engine