Compound Detail

CHEMBL4077984

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CCOC(=O)COC(=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	CHEMBL4077984
Phase	Preclinical
Structure Type	MOL
InChI Key	VUOGKEKUIBHXJQ-MRZDQBBQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

536.7

MW (Da)

6.72

ALogP

HBA

HBD

89.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bel-7402 CHEMBL614279	IC50	6.52	6.52	300.0	1
HeLa CHEMBL399	IC50	6.21	6.21	610.0	1
SGC-7901 CHEMBL614909	IC50	6.17	6.17	670.0	1
HepG2 CHEMBL395	IC50	6.12	6.12	760.0	1
A549 CHEMBL392	IC50	5.41	5.41	3890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bel-7402	IC50	=	300.0	nM	6.52	Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay	28587825
HeLa	IC50	=	610.0	nM	6.21	Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay	28587825
SGC-7901	IC50	=	670.0	nM	6.17	Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay	28587825
HepG2	IC50	=	760.0	nM	6.12	Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay	28587825
A549	IC50	=	3890.0	nM	5.41	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