Compound Detail

CHEMBL201662

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COc1ccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201662
Phase	Preclinical
Structure Type	MOL
InChI Key	MKSGIYQLOOWXQY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.4

MW (Da)

4.15

ALogP

HBA

HBD

98.9

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	6.1	6.1	800.0	1
Tyrosine-protein phosphatase YopH CHEMBL4404	IC50	5.24	5.24	5710.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	4.79	4.79	16100.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	4.54	4.54	28800.0	1
Serine/threonine-protein phosphatase PP1-gamma catalytic subunit CHEMBL4438	IC50	4.45	4.45	35200.0	1
M-phase inducer phosphatase 3 CHEMBL2378	IC50	4.21	4.21	61700.0	1
Receptor-type tyrosine-protein phosphatase F CHEMBL3521	IC50	4.21	4.21	61700.0	1
M-phase inducer phosphatase 1 CHEMBL3775	IC50	4.13	4.13	73300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	800.0	nM	6.1	Inhibitory activity against recombinant human PTP1B	16289879
Tyrosine-protein phosphatase YopH	IC50	=	5710.0	nM	5.24	Inhibitory activity against YOP protein tyrosine phosphatase	16289879
M-phase inducer phosphatase 2	IC50	=	16100.0	nM	4.79	Inhibitory activity against cdc25B phosphatase	16289879
Receptor-type tyrosine-protein phosphatase C	IC50	=	28800.0	nM	4.54	Inhibitory activity against CD45 phosphatase	16289879
Serine/threonine-protein phosphatase PP1-gamma catalytic subunit	IC50	=	35200.0	nM	4.45	Inhibitory activity against Protein phosphatase 1	16289879
Receptor-type tyrosine-protein phosphatase F	IC50	=	61700.0	nM	4.21	Inhibitory activity against LAR protein tyrosine phosphatase	16289879
M-phase inducer phosphatase 3	IC50	=	61700.0	nM	4.21	Inhibitory activity against cdc25C phosphatase	16289879
M-phase inducer phosphatase 1	IC50	=	73300.0	nM	4.13	Inhibitory activity against cdc25A phosphatase	16289879

PubMed	DOI	Target Context	# Activities
16289879	10.1016/j.bmcl.2005.10.062	Tyrosine-protein phosphatase non-receptor type 1	2
16289879	10.1016/j.bmcl.2005.10.062	Tyrosine-protein phosphatase YopH	1
16289879	10.1016/j.bmcl.2005.10.062	Dual specificity protein phosphatase 3	1
16289879	10.1016/j.bmcl.2005.10.062	Serine/threonine-protein phosphatase PP1-gamma catalytic subunit	1
16289879	10.1016/j.bmcl.2005.10.062	Receptor-type tyrosine-protein phosphatase C	1
16289879	10.1016/j.bmcl.2005.10.062	Receptor-type tyrosine-protein phosphatase F	1
16289879	10.1016/j.bmcl.2005.10.062	M-phase inducer phosphatase 1	1
16289879	10.1016/j.bmcl.2005.10.062	M-phase inducer phosphatase 2	1
16289879	10.1016/j.bmcl.2005.10.062	M-phase inducer phosphatase 3	1
16289879	10.1016/j.bmcl.2005.10.062	Unchecked	1

Data from ChEMBL 36 via Core Engine