Compound Detail

CHEMBL4079406

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CCCCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4079406
Phase	Preclinical
Structure Type	MOL
InChI Key	FSOQWECBGBCZQF-SAQIBKBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.8

MW (Da)

8.35

ALogP

HBA

HBD

63.6

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	6.36	6.36	440.0	1
SGC-7901 CHEMBL614909	IC50	6.34	6.34	460.0	1
HeLa CHEMBL399	IC50	6.25	6.25	560.0	1
Bel-7402 CHEMBL614279	IC50	6.09	6.09	810.0	1
A549 CHEMBL392	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	440.0	nM	6.36	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
SGC-7901	IC50	=	460.0	nM	6.34	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
HeLa	IC50	=	560.0	nM	6.25	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
Bel-7402	IC50	=	810.0	nM	6.09	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	2300.0	nM	5.64	Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay	28587825

PubMed	DOI	Target Context	# Activities
28587825	10.1016/j.bmcl.2017.05.083	A549	1
28587825	10.1016/j.bmcl.2017.05.083	Bel-7402	1
28587825	10.1016/j.bmcl.2017.05.083	SGC-7901	1
28587825	10.1016/j.bmcl.2017.05.083	HeLa	1
28587825	10.1016/j.bmcl.2017.05.083	HepG2	1

Data from ChEMBL 36 via Core Engine