Compound Detail

CHEMBL2437259

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COC(=O)CC[C@H](NC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2437259
Phase	Preclinical
Structure Type	MOL
InChI Key	JIGWWYNRPONYMR-SDTVSMOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.5

MW (Da)

2.26

ALogP

HBA

HBD

137.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.68

IC50 2 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PBMC CHEMBL613107	EC50	8.68	8.68	2.1	1
PBMC CHEMBL613107	IC50	7.3	7.3	50.0	1
Jurkat CHEMBL397	IC50	4.69	4.69	20330.0	1
Jurkat CHEMBL397	EC50	4.58	4.58	26200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PBMC	EC50	=	2.1	nM	8.68	Antiproliferative activity against human PBMC assessed as incorporation of [3H]t...	24121309
PBMC	IC50	=	50.0	nM	7.3	Cytotoxicity against human PBMC after 72 hrs by MTT assay	24121309
Jurkat	IC50	=	20330.0	nM	4.69	Cytotoxicity against human Jurkat cells after 48 hrs by MTT assay	24121309
Jurkat	EC50	=	26200.0	nM	4.58	Antiproliferative activity against human Jurkat cells assessed as incorporation ...	24121309

PubMed	DOI	Target Context	# Activities
24121309	10.1016/j.ejmech.2013.09.026	PBMC	3
24121309	10.1016/j.ejmech.2013.09.026	Jurkat	3
24121309	10.1016/j.ejmech.2013.09.026	Unchecked	1

Data from ChEMBL 36 via Core Engine