Compound Detail

CHEMBL4205298

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COc1ccc2nc([C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@H]34)OCO5)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4205298
Phase	Preclinical
Structure Type	MOL
InChI Key	OEYCRSLXNINBAU-OSFWDLJISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

545.5

MW (Da)

4.66

ALogP

HBA

HBD

107.7

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.92	5.92	1200.0	1
A549 CHEMBL392	IC50	5.92	5.92	1200.0	1
HeLa CHEMBL399	IC50	5.92	5.92	1200.0	1
DU-145 CHEMBL613508	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1200.0	nM	5.92	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	29269253
DU-145	IC50	=	1200.0	nM	5.92	Cytotoxicity against human DU145 cells after 48 hrs by MTT assay	29269253
A549	IC50	=	1200.0	nM	5.92	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	29269253
MCF7	IC50	=	1200.0	nM	5.92	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	29269253

PubMed	DOI	Target Context	# Activities
29269253	10.1016/j.bmc.2017.11.026	HeLa	1
29269253	10.1016/j.bmc.2017.11.026	DU-145	1
29269253	10.1016/j.bmc.2017.11.026	A549	1
29269253	10.1016/j.bmc.2017.11.026	MCF7	1

Data from ChEMBL 36 via Core Engine