Compound Detail

CHEMBL1223018

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COc1ccc2c(C3(c4c[nH]c5cc(OC)ccc45)C(=O)Nc4ccc(F)cc43)c[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1223018
Phase	Preclinical
Structure Type	MOL
InChI Key	PFTZPOLZVSSAAB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

5.09

ALogP

HBA

HBD

79.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-N-SH CHEMBL614924	IC50	5.39	5.39	4100.0	1
MCF7 CHEMBL387	IC50	4.92	4.92	12000.0	1
DU-145 CHEMBL613508	IC50	4.88	4.88	13100.0	1
A549 CHEMBL392	IC50	4.84	4.84	14400.0	1
HepG2 CHEMBL395	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-N-SH	IC50	=	4100.0	nM	5.39	Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay	20673629
MCF7	IC50	=	12000.0	nM	4.92	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	20673629
DU-145	IC50	=	13100.0	nM	4.88	Cytotoxicity against human DU145 cells after 48 hrs by MTT assay	20673629
A549	IC50	=	14400.0	nM	4.84	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	20673629
HepG2	IC50	=	16000.0	nM	4.8	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	20673629

PubMed	DOI	Target Context	# Activities
20673629	10.1016/j.bmcl.2010.06.152	A549	1
20673629	10.1016/j.bmcl.2010.06.152	SK-N-SH	1
20673629	10.1016/j.bmcl.2010.06.152	MCF7	1
20673629	10.1016/j.bmcl.2010.06.152	HepG2	1
20673629	10.1016/j.bmcl.2010.06.152	DU-145	1

Data from ChEMBL 36 via Core Engine