Compound Detail

CHEMBL3715079

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CCC(/C=C/C(=O)O)=C\C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3715079
Phase	Preclinical
Structure Type	MOL
InChI Key	QVMDFASEUVGRGL-BDLMUKIXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

650.8

MW (Da)

3.40

ALogP

HBA

HBD

201.8

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform CHEMBL4703	IC50	6.04	6.04	920.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.89	4.82	13000.0	2
MCF7 CHEMBL387	IC50	4.77	4.77	17000.0	1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL5458	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform	IC50	=	920.0	nM	6.04	Inhibition of purified human red blood cell protein phosphatase 2A using DiFMUP ...	-
NON-PROTEIN TARGET	IC50	=	13000.0	nM	4.89	Cytotoxicity against human DU145 cells by fluorescent Calcein-AM assay	-
MCF7	IC50	=	17000.0	nM	4.77	Cytotoxicity against human MCF7 cells by fluorescent Calcein-AM assay	-
NON-PROTEIN TARGET	IC50	=	18000.0	nM	4.75	Cytotoxicity against human HCT116 cells by fluorescent Calcein-AM assay	-
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit	IC50	=	28000.0	nM	4.55	Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP...	-

Data from ChEMBL 36 via Core Engine