Compound Detail

CHEMBL2164801

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164801
Phase	Preclinical
Structure Type	MOL
InChI Key	DXOYXLFEGBADFJ-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

4.11

ALogP

HBA

HBD

48.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	6.13	6.13	734.0	1
A549 CHEMBL392	IC50	6.04	6.04	910.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.83	5.83	1479.0	1
DU-145 CHEMBL613508	IC50	5.77	5.77	1700.0	1
SK-BR-3 CHEMBL613834	IC50	5.48	5.48	3340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	734.0	nM	6.13	Cytotoxicity against human KB cells after 2 hrs by methylene blue staining-based...	22823514
A549	IC50	=	910.0	nM	6.04	Cytotoxicity against human A549 cells after 2 hrs by methylene blue staining-bas...	22823514
NON-PROTEIN TARGET	IC50	=	1479.0	nM	5.83	Cytotoxicity against human KBVIN cells overexpressing P-gp after 2 hrs by methyl...	22823514
DU-145	IC50	=	1700.0	nM	5.77	Cytotoxicity against human DU145 cells after 2 hrs by methylene blue staining-ba...	22823514
SK-BR-3	IC50	=	3340.0	nM	5.48	Cytotoxicity against human SKBR3 cells after 2 hrs by methylene blue staining-ba...	22823514

PubMed	DOI	Target Context	# Activities
22823514	10.1021/jm3001218	SK-BR-3	1
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