Compound Detail

CHEMBL2165461

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Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(C)(C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2165461
Phase	Preclinical
Structure Type	MOL
InChI Key	XHXGPCKJGGSNRA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

4.15

ALogP

HBA

HBD

47.3

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.3	6.3	500.0	1
LNCaP CHEMBL612518	IC50	6.16	6.16	700.0	1
PC-3 CHEMBL390	IC50	6.05	6.05	900.0	1
CWR22R CHEMBL612657	IC50	5.06	5.06	8800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	500.0	nM	6.3	Cytotoxicity against human C4-2B cells incubated for 72 hrs by MTT assay	22175694
LNCaP	IC50	=	700.0	nM	6.16	Cytotoxicity against human LNCAP cells incubated for 72 hrs by MTT assay	22175694
PC-3	IC50	=	900.0	nM	6.05	Cytotoxicity against human PC3 cells incubated for 72 hrs by MTT assay	22175694
CWR22R	IC50	=	8800.0	nM	5.06	Cytotoxicity against human 22Rv1 cells incubated for 72 hrs by MTT assay	22175694

PubMed	DOI	Target Context	# Activities
22175694	10.1021/jm2015292	Androgen receptor	7
22175694	10.1021/jm2015292	LNCaP	4
22175694	10.1021/jm2015292	PC-3	3
22175694	10.1021/jm2015292	NON-PROTEIN TARGET	1
22175694	10.1021/jm2015292	CWR22R	1

Data from ChEMBL 36 via Core Engine