Compound Detail

CHEMBL2437270

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COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2437270
Phase	Preclinical
Structure Type	MOL
InChI Key	BXZCAVDRFWEBDU-GZOXUHRPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.5

MW (Da)

2.08

ALogP

HBA

HBD

159.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.19

IC50 2 meas. best 5.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PBMC CHEMBL613107	EC50	8.19	8.19	6.5	1
PBMC CHEMBL613107	IC50	5.37	5.37	4240.0	1
Jurkat CHEMBL397	EC50	4.7	4.7	19850.0	1
Jurkat CHEMBL397	IC50	4.49	4.49	32560.0	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	=	4240.0	nM	5.37	Cytotoxicity against human PBMC after 72 hrs by MTT assay	24121309
Jurkat	EC50	=	19850.0	nM	4.7	Antiproliferative activity against human Jurkat cells assessed as incorporation ...	24121309
Jurkat	IC50	=	32560.0	nM	4.49	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