Compound Detail

CHEMBL3299067

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CCOP(=O)(OCC)C(NC(=O)C(C)Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1cccc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3299067
Phase	Preclinical
Structure Type	MOL
InChI Key	LSQRPXQGVJTODR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

567.5

MW (Da)

5.02

ALogP

HBA

HBD

137.5

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	5.24	5.24	5780.0	1
NCI-H460 CHEMBL396	IC50	4.83	4.83	14920.0	1
HCT-116 CHEMBL394	IC50	4.77	4.77	16970.0	1
MGC-803 CHEMBL3706566	IC50	4.56	4.56	27600.0	1
A549 CHEMBL392	IC50	4.44	4.44	36010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	5780.0	nM	5.24	Cytotoxicity against human KB cells after 48 hrs by MTT assay	24953029
NCI-H460	IC50	=	14920.0	nM	4.83	Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay	24953029
HCT-116	IC50	=	16970.0	nM	4.77	Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay	24953029
MGC-803	IC50	=	27600.0	nM	4.56	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	24953029
A549	IC50	=	36010.0	nM	4.44	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	24953029

PubMed	DOI	Target Context	# Activities
24953029	10.1016/j.ejmech.2014.02.067	HCT-116	1
24953029	10.1016/j.ejmech.2014.02.067	MGC-803	1
24953029	10.1016/j.ejmech.2014.02.067	NCI-H460	1
24953029	10.1016/j.ejmech.2014.02.067	A549	1
24953029	10.1016/j.ejmech.2014.02.067	KB	1
24953029	10.1016/j.ejmech.2014.02.067	CNE	1
24953029	10.1016/j.ejmech.2014.02.067	HeLa	1
24953029	10.1016/j.ejmech.2014.02.067	HepG2	1
24953029	10.1016/j.ejmech.2014.02.067	HUVEC	1

Data from ChEMBL 36 via Core Engine