Compound Detail

CHEMBL4077142

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CC(=O)N1CCN(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	CHEMBL4077142
Phase	Preclinical
Structure Type	MOL
InChI Key	FXUPDTSLQALWDI-VZHCALMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

694.9

MW (Da)

8.10

ALogP

HBA

HBD

93.2

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
HeLa CHEMBL399	IC50	5.87	5.87	1350.0	1
SGC-7901 CHEMBL614909	IC50	5.44	5.44	3640.0	1
Bel-7402 CHEMBL614279	IC50	5.37	5.37	4230.0	1
HepG2 CHEMBL395	IC50	5.24	5.24	5790.0	1
A549 CHEMBL392	IC50	5.14	5.14	7200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1350.0	nM	5.87	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
SGC-7901	IC50	=	3640.0	nM	5.44	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
Bel-7402	IC50	=	4230.0	nM	5.37	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
HepG2	IC50	=	5790.0	nM	5.24	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	7200.0	nM	5.14	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