Compound Detail

CHEMBL314218

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CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL314218
Phase	Preclinical
Structure Type	MOL
InChI Key	WXUKUCNRQVMHNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.3

MW (Da)

4.08

ALogP

HBA

HBD

80.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neutrophil elastase CHEMBL248	Ki	10.52	10.52	0.0	4

Parameter	Value	Units	Species
T1/2	0.5	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neutrophil elastase	Ki	=	0.03	nM	10.52	In vitro inhibition constant of human leukocyte elastase.	8064791
Neutrophil elastase	Ki	=	0.03	nM	10.52	Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)	-
Neutrophil elastase	Ki	=	0.03	nM	10.52	Ratio of Kreact to that of Kinact was determined on human leukocyte elastase(HLE...	-
Neutrophil elastase	Ki	=	0.0302	nM	10.52	Observed binding affinity against Human leukocyte elastase (HLE)	-

PubMed	DOI	Target Context	# Activities
-	10.1016/0960-894X(95)00029-S	Neutrophil elastase	4
-	10.1016/0960-894X(95)00030-W	Neutrophil elastase	3
8064791	10.1021/jm00043a001	Neutrophil elastase	2
8064791	10.1021/jm00043a001	Cricetinae gen. sp.	1
-	10.1016/0960-894X(95)00030-W	ADMET	1

Data from ChEMBL 36 via Core Engine