Compound Detail

CHEMBL2437260

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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	CHEMBL2437260
Phase	Preclinical
Structure Type	MOL
InChI Key	JIGWWYNRPONYMR-JIOITTSWSA-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 8.19

IC50 2 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PBMC CHEMBL613107	EC50	8.19	8.19	6.5	1
PBMC CHEMBL613107	IC50	6.82	6.82	150.0	1
Jurkat CHEMBL397	EC50	4.61	4.61	24730.0	1
Jurkat CHEMBL397	IC50	4.58	4.58	25990.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PBMC	EC50	=	6.5	nM	8.19	Antiproliferative activity against human PBMC assessed as incorporation of [3H]t...	24121309
PBMC	IC50	=	150.0	nM	6.82	Cytotoxicity against human PBMC after 72 hrs by MTT assay	24121309
Jurkat	EC50	=	24730.0	nM	4.61	Antiproliferative activity against human Jurkat cells assessed as incorporation ...	24121309
Jurkat	IC50	=	25990.0	nM	4.58	Cytotoxicity against human Jurkat cells after 48 hrs by MTT assay	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