Compound Detail

CHEMBL4208826

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COc1ccc(C(=O)OCC2=C(C)C[C@H]([C@@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](Cl)[C@]6(O)[C@@H](OC(=O)c7ccc(OC)cc7)C=CC(=O)[C@]6(C)[C@H]5CC[C@]34C)OC2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4208826
Phase	Preclinical
Structure Type	MOL
InChI Key	ITEBZUAFVZTVNP-KKZROVCHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

775.3

MW (Da)

7.30

ALogP

HBA

HBD

134.7

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.52	5.435	3000.0	2
Vero CHEMBL391	IC50	5.52	5.475	3000.0	2
HeLa CHEMBL399	IC50	4.95	4.75	11200.0	2
A549 CHEMBL392	IC50	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3000.0	nM	5.52	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us...	28923386
Vero	IC50	=	3000.0	nM	5.52	Cytotoxicity against African green monkey Vero cells assessed as reduction in ce...	28923386
Vero	IC50	=	3700.0	nM	5.43	Cytotoxicity against African green monkey Vero cells assessed as reduction in ce...	28923386
MCF7	IC50	=	4500.0	nM	5.35	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us...	28923386
HeLa	IC50	=	11200.0	nM	4.95	Cytotoxicity against human HeLa cells assessed as reduction in cell viability us...	28923386
A549	IC50	=	24000.0	nM	4.62	Cytotoxicity against human A549 cells assessed as reduction in cell viability us...	28923386
HeLa	IC50	=	28100.0	nM	4.55	Cytotoxicity against human HeLa cells assessed as reduction in cell viability us...	28923386

PubMed	DOI	Target Context	# Activities
28923386	10.1016/j.ejmech.2017.09.004	HeLa	2
28923386	10.1016/j.ejmech.2017.09.004	A549	2
28923386	10.1016/j.ejmech.2017.09.004	MCF7	2
28923386	10.1016/j.ejmech.2017.09.004	Vero	2

Data from ChEMBL 36 via Core Engine