Compound Detail

CHEMBL4216441

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COC1=C(OC)[C@]23C(=CC1=O)[C@H](OC(=O)c1ccc(F)cc1)[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4216441
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVIUUMQYZZPCKA-XJRNVFPHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.6

MW (Da)

4.54

ALogP

HBA

HBD

89.5

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	5.6	5.6	2512.0	1
A549 CHEMBL392	IC50	5.28	5.28	5261.0	1
MCF7 CHEMBL387	IC50	4.71	4.71	19300.0	1
HeLa CHEMBL399	IC50	4.68	4.68	20740.0	1
HEK293 CHEMBL614818	IC50	4.14	4.14	72570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	2512.0	nM	5.6	Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay	29501940
A549	IC50	=	5261.0	nM	5.28	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	29501940
MCF7	IC50	=	19300.0	nM	4.71	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	29501940
HeLa	IC50	=	20740.0	nM	4.68	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	29501940
HEK293	IC50	=	72570.0	nM	4.14	Antiproliferative activity against HEK293 cells after 48 hrs by MTT assay	29501940

PubMed	DOI	Target Context	# Activities
29501940	10.1016/j.ejmech.2018.02.066	Unchecked	1
29501940	10.1016/j.ejmech.2018.02.066	HEK293	1
29501940	10.1016/j.ejmech.2018.02.066	DU-145	1
29501940	10.1016/j.ejmech.2018.02.066	MCF7	1
29501940	10.1016/j.ejmech.2018.02.066	A549	1
29501940	10.1016/j.ejmech.2018.02.066	HeLa	1

Data from ChEMBL 36 via Core Engine