Compound Detail

CHEMBL4105419

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CC(C)(C)C(=O)OC[C@H]1[C@H](O)CC[C@]2(C)c3ccccc3CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4105419
Phase	Preclinical
Structure Type	MOL
InChI Key	CGXIJMQNLFUYEH-LNNXQNCSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.5

MW (Da)

3.87

ALogP

HBA

HBD

46.5

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	4.37	4.37	43180.0	1
PC-3 CHEMBL390	IC50	4.31	4.31	49200.0	1
A549 CHEMBL392	IC50	4.19	4.19	64510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	43180.0	nM	4.37	Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi...	28011223
PC-3	IC50	=	49200.0	nM	4.31	Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili...	28011223
A549	IC50	=	64510.0	nM	4.19	Cytotoxic activity against human A549 cells assessed as reduction in cell viabil...	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