Compound Detail

CHEMBL4516962

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CCCCCC(=O)Oc1ccc(C(=O)C2=C3OC(C)(C)[C@@H](CC=C(C)C)C[C@@]34C[C@@H](CC=C(C)C)C(C)(C)[C@H]3CCC(C)(C)O[C@]34OC2=O)cc1OC(=O)CCCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4516962
Phase	Preclinical
Structure Type	MOL
InChI Key	LZGPGSSAFXZBCL-ZVKTVPLHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

817.1

MW (Da)

12.11

ALogP

HBA

HBD

114.4

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.81	4.81	15370.0	1
MCF7 CHEMBL387	IC50	4.78	4.78	16620.0	1
A549 CHEMBL392	IC50	4.72	4.72	19220.0	1
HEL CHEMBL613888	IC50	4.7	4.7	19900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	15370.0	nM	4.81	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	30500683
MCF7	IC50	=	16620.0	nM	4.78	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30500683
A549	IC50	=	19220.0	nM	4.72	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30500683
HEL	IC50	=	19900.0	nM	4.7	Antiproliferative activity against HEL cells after 72 hrs by MTT assay	30500683

PubMed	DOI	Target Context	# Activities
30500683	10.1016/j.ejmech.2018.11.046	HEL	1
30500683	10.1016/j.ejmech.2018.11.046	K562	1
30500683	10.1016/j.ejmech.2018.11.046	HeLa	1
30500683	10.1016/j.ejmech.2018.11.046	MCF7	1
30500683	10.1016/j.ejmech.2018.11.046	A549	1

Data from ChEMBL 36 via Core Engine