Compound Detail

CHEMBL204277

Enter ChEMBL ID:

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

CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL204277
Phase	Preclinical
Structure Type	MOL
InChI Key	VPRPGHWVFIVNRD-KBPBESRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.2

MW (Da)

3.70

ALogP

HBA

HBD

64.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cathepsin K CHEMBL268	IC50	9.1	9.1	0.8	1
Procathepsin L CHEMBL3837	IC50	7.89	7.89	13.0	1
Cathepsin S CHEMBL2954	IC50	7.27	7.27	54.0	1
Osteoclast CHEMBL612548	IC50	6.96	6.96	111.0	1
Cathepsin B CHEMBL4072	IC50	5.52	5.52	2993.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cathepsin K	IC50	=	0.8	nM	9.1	Inhibition of humanized rabbit Cathepsin K	16413777
Procathepsin L	IC50	=	13.0	nM	7.89	Inhibition of Cathepsin L	16413777
Cathepsin S	IC50	=	54.0	nM	7.27	Inhibition of Cathepsin S	16413777
Osteoclast	IC50	=	111.0	nM	6.96	Activity in rabbit osteoclasts by bone resorption assay	16413777
Cathepsin B	IC50	=	2993.0	nM	5.52	Inhibition of Cathepsin B	16413777

PubMed	DOI	Target Context	# Activities
16413777	10.1016/j.bmcl.2005.12.071	Cathepsin B	1
16413777	10.1016/j.bmcl.2005.12.071	Procathepsin L	1
16413777	10.1016/j.bmcl.2005.12.071	Cathepsin S	1
16413777	10.1016/j.bmcl.2005.12.071	Cathepsin K	1
16413777	10.1016/j.bmcl.2005.12.071	Osteoclast	1

Data from ChEMBL 36 via Core Engine