Compound Detail

CHEMBL55210

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COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL55210
Phase	Preclinical
Structure Type	MOL
InChI Key	PNILZVBINXNWHW-FHWLQOOXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

499.5

MW (Da)

2.71

ALogP

HBA

HBD

104.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil elastase CHEMBL248	Ki	8.89	8.65	1.3	7
Chymotrypsin-like elastase family member 2A CHEMBL2407	Ki	6.7	6.7	200.0	1
Cathepsin G CHEMBL4071	Ki	6.6	6.6	250.0	1
Mast cell carboxypeptidase A CHEMBL2645	Ki	4.77	4.77	17000.0	1

Parameter	Value	Units	Species
AUC	1365.0	ng.hr.mL-1	Cricetinae
AUC	1702.0	ng.hr.mL-1	Rattus norvegicus
AUC	3179.0	ng.hr.mL-1	Canis lupus familiaris
AUC	355.0	ng.hr.mL-1	Cricetinae
AUC	1400.0	ng.hr.mL-1	Rattus norvegicus
AUC	1254.0	ng.hr.mL-1	Canis lupus familiaris
Cmax	746.7	nM	Cricetinae
Cmax	1945.83	nM	Rattus norvegicus
Cmax	764.72	nM	Canis lupus familiaris
F	26.0	%	Cricetulus griseus
F	82.0	%	Rattus norvegicus
F	39.0	%	Canis lupus familiaris
T1/2	1.2	hr	Cricetinae
T1/2	0.82	hr	Rattus norvegicus
T1/2	2.0	hr	Canis lupus familiaris
Tmax	0.5	hr	Cricetinae
Tmax	0.25	hr	Rattus norvegicus
Tmax	0.5	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil elastase	Ki	=	1.3	nM	8.89	Binding affinity for human leukocyte elastase	9379436
Neutrophil elastase	Ki	=	1.9	nM	8.72	In vitro inhibition constant (Ki) against human leukocyte elastase (HLE-catalyze...	7837235
Neutrophil elastase	Ki	=	1.9	nM	8.72	Inhibitory activity against Human Neutrophil Elastase using acute lung injury mo...	9191965
Neutrophil elastase	Ki	=	1.9	nM	8.72	Inhibitory activity against Human Neutrophil Elastase using acute lung injury mo...	9191965
Neutrophil elastase	Ki	=	3.1	nM	8.51	Binding affinity against human leukocyte elastase (HLE) enzyme	7932559
Neutrophil elastase	Ki	=	3.1	nM	8.51	In vitro inhibitory activity against human leukocyte elastase was determined	-
Neutrophil elastase	Ki	=	3.3	nM	8.48	Binding affinity for human leukocyte elastase	9379436
Chymotrypsin-like elastase family member 2A	Ki	=	200.0	nM	6.7	Binding affinity for porcine Pancreatic elastase	9379436
Cathepsin G	Ki	=	250.0	nM	6.6	Binding affinity for human leukocyte cathepsin G	9379436
Mast cell carboxypeptidase A	Ki	=	17000.0	nM	4.77	Binding affinity for carboxypeptidase A	9379436

PubMed	DOI	Target Context	# Activities
9379436	10.1021/jm970250z	Canis familiaris	5
9379436	10.1021/jm970250z	Rattus norvegicus	5
9379436	10.1021/jm970250z	Hamster	5
9379436	10.1021/jm970250z	Cricetinae gen. sp.	4
9379436	10.1021/jm970250z	Unchecked	4
9191965	10.1021/jm960819g	Cricetinae gen. sp.	4
9379436	10.1021/jm970250z	ADMET	3
9191965	10.1021/jm960819g	Neutrophil elastase	2
9379436	10.1021/jm970250z	Neutrophil elastase	2
9379436	10.1021/jm970250z	Papain	1
9379436	10.1021/jm970250z	Procathepsin L	1
9379436	10.1021/jm970250z	Angiotensin-converting enzyme	1
9379436	10.1021/jm970250z	Mast cell carboxypeptidase A	1
9379436	10.1021/jm970250z	Acetylcholinesterase	1
9379436	10.1021/jm970250z	Cathepsin G	1
9379436	10.1021/jm970250z	Kallikrein-1	1
-	10.6019/CHEMBL5724796	Bromodomain-containing protein 4	1
9379436	10.1021/jm970250z	Prothrombin	1
9379436	10.1021/jm970250z	Serine protease 1	1
9379436	10.1021/jm970250z	Chymotrypsin-C	1

Data from ChEMBL 36 via Core Engine