Compound Detail

CHEMBL4073781

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COc1ccc(COC[C@H]2[C@H](O)CC[C@]3(C)c4cccc(OC)c4CC[C@@H]23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4073781
Phase	Preclinical
Structure Type	MOL
InChI Key	GBAGHDPJBUUSFH-JVICHNFNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

4.51

ALogP

HBA

HBD

47.9

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.47	5.47	3370.0	1
A549 CHEMBL392	IC50	5.27	5.27	5390.0	1
SK-OV-3 CHEMBL614925	IC50	5.21	5.21	6190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	3370.0	nM	5.47	Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili...	28011223
A549	IC50	=	5390.0	nM	5.27	Cytotoxic activity against human A549 cells assessed as reduction in cell viabil...	28011223
SK-OV-3	IC50	=	6190.0	nM	5.21	Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi...	28011223

PubMed	DOI	Target Context	# Activities
28011223	10.1016/j.bmcl.2016.12.032	SK-OV-3	1
28011223	10.1016/j.bmcl.2016.12.032	PC-3	1
28011223	10.1016/j.bmcl.2016.12.032	A549	1
29153424	10.1016/j.bmcl.2017.11.014	Staphylococcus aureus	1
29153424	10.1016/j.bmcl.2017.11.014	Bacillus subtilis	1
29153424	10.1016/j.bmcl.2017.11.014	Escherichia coli	1
29153424	10.1016/j.bmcl.2017.11.014	Pseudomonas fluorescens	1

Data from ChEMBL 36 via Core Engine