Compound Detail

CHEMBL4213561

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C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](O)[C@@H]3O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4213561
Phase	Preclinical
Structure Type	MOL
InChI Key	MLCQMDAOYQZGGE-NEXZABCYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

788.9

MW (Da)

4.64

ALogP

HBA

HBD

193.6

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U-937 CHEMBL612794	IC50	7.14	7.14	72.5	1
MCF7 CHEMBL387	IC50	7.06	7.06	86.7	1
HeLa CHEMBL399	IC50	6.88	6.88	133.0	1
MDA-MB-231 CHEMBL400	IC50	6.88	6.88	131.0	1
Jurkat CHEMBL397	IC50	6.86	6.86	139.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-937	IC50	=	72.5	nM	7.14	Antiproliferative activity against human U937 cells	28465102
MCF7	IC50	=	86.7	nM	7.06	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	28465102
HeLa	IC50	=	133.0	nM	6.88	Antiproliferative activity against human HeLa cells	28465102
MDA-MB-231	IC50	=	131.0	nM	6.88	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by alamar...	28465102
Jurkat	IC50	=	139.0	nM	6.86	Antiproliferative activity against human Jurkat cells	28465102

PubMed	DOI	Target Context	# Activities
28465102	10.1016/j.bmcl.2017.04.065	Jurkat	1
28465102	10.1016/j.bmcl.2017.04.065	U-937	1
28465102	10.1016/j.bmcl.2017.04.065	HeLa	1
28465102	10.1016/j.bmcl.2017.04.065	MDA-MB-231	1
28465102	10.1016/j.bmcl.2017.04.065	MCF7	1

Data from ChEMBL 36 via Core Engine