Compound Detail

CHEMBL2164809

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COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1C[C@@H](OC)CCN1C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164809
Phase	Preclinical
Structure Type	MOL
InChI Key	COSZPIQUEIQJCE-WBVHZDCISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

4.55

ALogP

HBA

HBD

40.2

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	5.45	5.45	3570.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.43	5.43	3690.0	1
KB CHEMBL398	IC50	5.28	5.28	5240.0	1
A549 CHEMBL392	IC50	5.15	5.15	7110.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	3570.0	nM	5.45	Cytotoxicity against human DU145 cells after 2 hrs by methylene blue staining-ba...	22823514
NON-PROTEIN TARGET	IC50	=	3690.0	nM	5.43	Cytotoxicity against human KBVIN cells overexpressing P-gp after 2 hrs by methyl...	22823514
KB	IC50	=	5240.0	nM	5.28	Cytotoxicity against human KB cells after 2 hrs by methylene blue staining-based...	22823514
A549	IC50	=	7110.0	nM	5.15	Cytotoxicity against human A549 cells after 2 hrs by methylene blue staining-bas...	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