Compound Detail

CHEMBL79463

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL79463
Phase	Preclinical
Structure Type	BOTH
InChI Key	ZYLBZJKJNAYAFU-AVGNSLFASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.4

MW (Da)

1.63

ALogP

HBA

HBD

104.8

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.89

IC50 1 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Chymotrypsin-like elastase family member 2A CHEMBL2407	Ki	7.89	7.89	13.0	1
Neutrophil elastase CHEMBL248	Ki	7.89	7.89	13.0	2
Neutrophil elastase CHEMBL248	IC50	6.87	6.87	135.0	1
Chymotrypsin-C CHEMBL2386	Ki	6.83	6.83	149.0	1
Serine protease 1 CHEMBL209	Ki	4.18	4.18	66600.0	1

Parameter	Value	Units	Species
AUC	2890.0	ng.hr.mL-1	Cricetinae
AUC	6540.0	ng.hr.mL-1	Rattus norvegicus
AUC	9366.0	ng.hr.mL-1	Canis lupus familiaris
AUC	2160.0	ng.hr.mL-1	Cricetinae
AUC	5480.0	ng.hr.mL-1	Rattus norvegicus
AUC	6540.0	ng.hr.mL-1	Canis lupus familiaris
Cmax	3448.03	nM	Cricetinae
Cmax	8714.55	nM	Rattus norvegicus
Cmax	12847.46	nM	Canis lupus familiaris
F	75.0	%	Cricetinae
F	84.0	%	Rattus norvegicus
F	70.0	%	Canis lupus familiaris
F	75.0	%	Cricetulus griseus
F	84.0	%	Rattus norvegicus
F	70.0	%	Canis lupus familiaris
T1/2	2.0	hr	Cricetinae
T1/2	1.3	hr	Rattus norvegicus
T1/2	0.81	hr	Canis lupus familiaris
Tmax	0.25	hr	Cricetinae
Tmax	0.5	hr	Rattus norvegicus
Tmax	0.33	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil elastase	Ki	=	13.0	nM	7.89	oral activity of the compound	10669559
Neutrophil elastase	Ki	=	13.0	nM	7.89	Binding affinity for human leukocyte elastase	9379436
Chymotrypsin-like elastase family member 2A	Ki	=	13.0	nM	7.89	Binding affinity for porcine Pancreatic elastase	9379436
Neutrophil elastase	IC50	=	135.0	nM	6.87	Inhibition of human neutrophil elastase	32302879
Chymotrypsin-C	Ki	=	149.0	nM	6.83	Binding affinity for human pancreatic Chymotrypsinogen	9379436
Serine protease 1	Ki	=	66600.0	nM	4.18	Binding affinity for human pancreatic trypsin	9379436

PubMed	DOI	Target Context	# Activities
9379436	10.1021/jm970250z	Rattus norvegicus	5
9379436	10.1021/jm970250z	Hamster	5
9379436	10.1021/jm970250z	Canis familiaris	5
9379436	10.1021/jm970250z	ADMET	3
9379436	10.1021/jm970250z	Cricetinae gen. sp.	3
10669559	10.1021/jm990412m	Unchecked	2
9379436	10.1021/jm970250z	Unchecked	2
10669559	10.1021/jm990412m	ADMET	2
9379436	10.1021/jm970250z	Chymotrypsin-C	1
9379436	10.1021/jm970250z	Serine protease 1	1
32302879	10.1016/j.ejmech.2020.112270	Neutrophil elastase	1
9379436	10.1021/jm970250z	Plasma kallikrein	1
9379436	10.1021/jm970250z	Kallikrein-1	1
9379436	10.1021/jm970250z	Cathepsin G	1
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	Chymotrypsin-like elastase family member 2A	1
9379436	10.1021/jm970250z	Neutrophil elastase	1
10669559	10.1021/jm990412m	Hamster	1

Data from ChEMBL 36 via Core Engine