Compound Detail

CHEMBL315040

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CN(C)C(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2CC[C@H]1O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL315040
Phase	Preclinical
Structure Type	MOL
InChI Key	MMYJGBCPRCHZFC-CWKFCGSDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

213.2

MW (Da)

-0.05

ALogP

HBA

HBD

66.8

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.33

Ki 2 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.75	6.155	180.0	2
Jurkat CHEMBL397	IC50	5.33	5.33	4700.0	1
T-cell CHEMBL614309	IC50	5.3	5.3	5000.0	1
Unchecked CHEMBL612545	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	180.0	nM	6.75	Compound was tested for inhibition of protein phosphatase 2A (PP2A)	-
Unchecked	Ki	=	2780.0	nM	5.56	Compound was tested for inhibition of protein phosphatase 2B (PP2B, Calcineurin)	-
Jurkat	IC50	=	4700.0	nM	5.33	Effect on the transcription and release of IL-2 in a reporter-gene assay (RGA)	-
T-cell	IC50	=	5000.0	nM	5.3	Compound was tested for inhibition of IL-2 secretion in mouse T cell line	-
Unchecked	IC50	=	100000.0	nM	4.0	Effect on the transcription and release of thymidine kinase in a reporter-gene a...	-

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(97)10005-1	Unchecked	3
-	10.1016/S0960-894X(97)10005-1	Jurkat	1
-	10.1016/S0960-894X(97)10005-1	T-cell	1

Data from ChEMBL 36 via Core Engine