Compound Detail

CHEMBL98422

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COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(CSc1nnnn1-c1ccccc1)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL98422
Phase	Preclinical
Structure Type	MOL
InChI Key	LZCQHGLOTYILCS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.5

MW (Da)

2.69

ALogP

HBA

HBD

107.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil elastase CHEMBL248	Ki	9.57	9.57	0.3	3

Parameter	Value	Units	Species
T1/2	4.333	hr	Homo sapiens
T1/2	0.2833	hr	Homo sapiens
T1/2	4.333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil elastase	Ki	=	0.27	nM	9.57	Potency of inhibition of human leukocyte elastase is expressed as apparent bindi...	7473596
Neutrophil elastase	Ki	=	0.27	nM	9.57	Apparent binding constant Ki=Kon/Koff	-
Neutrophil elastase	Ki	=	0.27	nM	9.57	Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00030-W	Neutrophil elastase	3
7473596	10.1021/jm00023a008	Homo sapiens	2
-	10.1016/S0960-894X(96)00553-7	Neutrophil elastase	2
7473596	10.1021/jm00023a008	Neutrophil elastase	1
-	10.1016/S0960-894X(96)00553-7	Chymotrypsin-like elastase family member 2A	1
-	10.1016/0960-894X(95)00030-W	ADMET	1

Data from ChEMBL 36 via Core Engine