Compound Detail

CHEMBL2164796

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1C[C@@H](O)CN1C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164796
Phase	Preclinical
Structure Type	MOL
InChI Key	PYOOBNNMRMMLBP-ZIAGYGMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

3.51

ALogP

HBA

HBD

51.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.21	6.21	610.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.19	6.19	640.0	1
DU-145 CHEMBL613508	IC50	6.16	6.16	700.0	1
KB CHEMBL398	IC50	6.11	6.11	780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	610.0	nM	6.21	Cytotoxicity against human A549 cells after 2 hrs by methylene blue staining-bas...	22823514
NON-PROTEIN TARGET	IC50	=	640.0	nM	6.19	Cytotoxicity against human KBVIN cells overexpressing P-gp after 2 hrs by methyl...	22823514
DU-145	IC50	=	700.0	nM	6.16	Cytotoxicity against human DU145 cells after 2 hrs by methylene blue staining-ba...	22823514
KB	IC50	=	780.0	nM	6.11	Cytotoxicity against human KB cells after 2 hrs by methylene blue staining-based...	22823514

PubMed	DOI	Target Context	# Activities
22823514	10.1021/jm3001218	NON-PROTEIN TARGET	1
22823514	10.1021/jm3001218	KB	1
22823514	10.1021/jm3001218	DU-145	1
22823514	10.1021/jm3001218	A549	1

Data from ChEMBL 36 via Core Engine