Compound Detail

CHEMBL4090657

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CC1=C(OC(=O)N2CCOCC2)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4090657
Phase	Preclinical
Structure Type	MOL
InChI Key	JVWDSGRHPYZRBQ-DZOSJAHZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

653.9

MW (Da)

8.27

ALogP

HBA

HBD

82.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.87	5.87	1360.0	1
HeLa CHEMBL399	IC50	5.81	5.81	1550.0	1
Bel-7402 CHEMBL614279	IC50	5.81	5.81	1560.0	1
SGC-7901 CHEMBL614909	IC50	5.75	5.75	1780.0	1
A549 CHEMBL392	IC50	5.03	5.03	9350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	1360.0	nM	5.87	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
Bel-7402	IC50	=	1560.0	nM	5.81	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
HeLa	IC50	=	1550.0	nM	5.81	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
SGC-7901	IC50	=	1780.0	nM	5.75	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	9350.0	nM	5.03	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