Compound Detail

CHEMBL6951

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O=C(OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6951
Phase	Preclinical
Structure Type	MOL
InChI Key	SZDQLXRYGYIPFW-QNWJLWSRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

302.3

MW (Da)

0.95

ALogP

HBA

HBD

78.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.89

Ki 1 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	4.96	4.96	11000.0	1
Unchecked CHEMBL612545	IC50	4.89	4.89	13000.0	1
Protein phosphatase 1B CHEMBL2845	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	11000.0	nM	4.96	Inhibition of Protein phosphatase 2B	-
Unchecked	IC50	=	13000.0	nM	4.89	Inhibitory activity against protein phosphatase 2A from human red blood cells	15050639
Protein phosphatase 1B	IC50	=	25000.0	nM	4.6	Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle	15050639

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(97)00141-8	Unchecked	1
15050639	10.1016/j.bmcl.2004.01.093	Protein phosphatase 1B	1
15050639	10.1016/j.bmcl.2004.01.093	Unchecked	1
15050639	10.1016/j.bmcl.2004.01.093	A2780	1
15050639	10.1016/j.bmcl.2004.01.093	G-401	1
15050639	10.1016/j.bmcl.2004.01.093	HT-29	1
15050639	10.1016/j.bmcl.2004.01.093	NCI-H460	1
15050639	10.1016/j.bmcl.2004.01.093	L1210	1

Data from ChEMBL 36 via Core Engine