Compound Detail

CHEMBL478485

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O=C1C2=C(C(=O)c3c(O)cccc31)S(=O)(=O)CCN2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL478485
Phase	Preclinical
Structure Type	MOL
InChI Key	NNNSREJQYFFZDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

279.3

MW (Da)

0.00

ALogP

HBA

HBD

100.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
M-phase inducer phosphatase 2 CHEMBL4804	IC50	6.06	6.06	880.0	1
A2780 CHEMBL614004	IC50	5.68	5.68	2100.0	1
Dual specificity protein phosphatase 1 CHEMBL5623	IC50	4.47	4.47	33800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
M-phase inducer phosphatase 2	IC50	=	880.0	nM	6.06	Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain express...	19028102
A2780	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human A2780 cells after 2 days by alamar-blue...	19028102
Dual specificity protein phosphatase 1	IC50	=	33800.0	nM	4.47	Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human He...	19028102

PubMed	DOI	Target Context	# Activities
19028102	10.1016/j.bmc.2008.10.090	A2780	1
19028102	10.1016/j.bmc.2008.10.090	M-phase inducer phosphatase 2	1
19028102	10.1016/j.bmc.2008.10.090	Dual specificity protein phosphatase 1	1
19028102	10.1016/j.bmc.2008.10.090	Dual specificity protein phosphatase 6	1

Data from ChEMBL 36 via Core Engine