Compound Detail

CHEMBL4063367

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCN1CCN(C(=O)OC2=C(C)C3=CC=C4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)OCc7ccccc7)CC[C@]6(C)CC[C@]45C)C3=CC2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4063367
Phase	Preclinical
Structure Type	MOL
InChI Key	QVLMBIPFTPLUOO-VZHCALMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

680.9

MW (Da)

8.57

ALogP

HBA

HBD

76.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.8	5.8	1590.0	1
Bel-7402 CHEMBL614279	IC50	5.61	5.61	2440.0	1
SGC-7901 CHEMBL614909	IC50	5.54	5.54	2880.0	1
HepG2 CHEMBL395	IC50	5.34	5.34	4610.0	1
A549 CHEMBL392	IC50	5.23	5.23	5910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1590.0	nM	5.8	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
Bel-7402	IC50	=	2440.0	nM	5.61	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
SGC-7901	IC50	=	2880.0	nM	5.54	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
HepG2	IC50	=	4610.0	nM	5.34	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	5910.0	nM	5.23	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