Compound Detail

CHEMBL4207110

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COC1=C(OC)[C@]23C(=CC1=O)[C@H](OC(=O)CN1CCCC1)[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4207110
Phase	Preclinical
Structure Type	MOL
InChI Key	WLTIGOBTVHFJLI-BEWHQYHOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

527.6

MW (Da)

3.18

ALogP

HBA

HBD

92.8

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	4.95	4.95	11260.0	1
A549 CHEMBL392	IC50	4.69	4.69	20530.0	1
MCF7 CHEMBL387	IC50	4.66	4.66	21910.0	1
HeLa CHEMBL399	IC50	4.16	4.16	69570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	11260.0	nM	4.95	Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay	29501940
A549	IC50	=	20530.0	nM	4.69	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	29501940
MCF7	IC50	=	21910.0	nM	4.66	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	29501940
HeLa	IC50	=	69570.0	nM	4.16	Antiproliferative activity against human HeLa 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