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Compound Detail

CHEMBL76688

SIVELESTAT
🧪 Phase III
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🧪 Phase III
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76688
Name SIVELESTAT
Phase Phase III
Structure Type MOL
InChI Key BTGNGJJLZOIYID-UHFFFAOYSA-N

Known Names

LY-544349 LY544349 ONO-5046 Sivelestat
6
Targets
31
Activities
2
Assay Types
1
PK Parameters
20
Publications
4
Known Names
2
Indications
1
Mechanisms

Molecular Properties

434.5
MW (Da)
2.25
ALogP
6
HBA
3
HBD
138.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -stat
USAN Year 2002

Extended Properties

Molecular Formula C20H22N2O7S
MW 434.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.22

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Leukocyte elastase inhibitor INHIBITOR Neutrophil elastase ✓ ✓

Indications

Heart Diseases Sepsis

Activity Summary

IC50 27 meas. best 8.46
Ki 4 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 IC50 8.46 7.1007 3.5 15
Neutrophil elastase
CHEMBL248
 Ki 7.62 7.1125 24.0 4
Unchecked
CHEMBL612545
 IC50 7.36 5.908 44.0 5
Neutrophil
CHEMBL613710
 IC50 7.3 5.8 50.0 2
Neutrophil elastase
CHEMBL5156
 IC50 6.84 6.84 145.4 1
Myeloblastin
CHEMBL3900
 IC50 6.47 6.47 340.0 1
Pancreatic elastase
CHEMBL2096984
 IC50 5.66 5.66 2185.2 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3317 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase IC50 = 3.5 nM 8.46 Inhibition of elastase in human neutrophil using MeOSuc-AAPV-AMC as substrate by... 33002682
Neutrophil elastase IC50 = 10.0 nM 8.0 Inhibition of human neutrophil elastase using MeO-Suc-Ala-Ala-Pro-Val-AMC as sub... 24224573
Neutrophil elastase Ki = 24.0 nM 7.62 Inhibition of human neutrophil elastase 34563669
Neutrophil elastase Ki = 37.0 nM 7.43 Inhibition of human leukocyte elastase 29670698
Neutrophil elastase IC50 = 40.97 nM 7.39 Inhibition of human neutrophil elastase by enzymatic assay 37939864
Neutrophil elastase IC50 = 44.0 nM 7.36 Inhibitory concentration against elastase 10669559
Neutrophil elastase IC50 = 44.0 nM 7.36 Inhibitory concentration in vitro against Human neutrophil elastase 12161131
Neutrophil elastase IC50 = 44.0 nM 7.36 Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7... 21741848
Neutrophil elastase IC50 = 44.0 nM 7.36 Inhibition of human neutrophil elastase 32692176
Unchecked IC50 = 44.0 nM 7.36 Inhibition of elastase (unknown origin) 35005973
Neutrophil elastase IC50 = 44.0 nM 7.36 Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7... 38665832
Neutrophil IC50 = 50.0 nM 7.3 Inhibition of elastase release in fMLF/CB-induced human neutrophils preincubated... 25650311
Neutrophil elastase IC50 = 50.0 nM 7.3 Release Assay: Each of Compounds (1) to (6) was dissolved in 100% DMSO so as to ... -
Neutrophil elastase IC50 = 50.0 nM 7.3 Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7... 33218895
Neutrophil elastase IC50 = 70.0 nM 7.16 Inhibition of human neutrophil elastase measured for 30 mins by spectrophotometr... 25650311
Neutrophil elastase IC50 = 128.0 nM 6.89 Inhibition of elastase in human neutrophil using N-(OMe-succinyl)-Ala-Ala-Pro-Va... 33002682
Neutrophil elastase IC50 = 136.0 nM 6.87 Inhibition of human neutrophil elastase assessed as proteolysis using N-(methoxy... 23350733
Neutrophil elastase IC50 = 145.39 nM 6.84 Inhibition of recombinant mouse neutrophil elastase using methoxysuccinyl-Ala-Al... 25650311
Neutrophil elastase Ki = 200.0 nM 6.7 Binding affinity against Elastase. 10669559
Neutrophil elastase Ki = 200.0 nM 6.7 Inhibition of human neutrophil elastase 32692176

Literature References

PubMed DOI Target Context # Activities
25650311 10.1016/j.bmc.2014.12.056 Mus musculus 8
25650311 10.1016/j.bmc.2014.12.056 Unchecked 7
23350733 10.1021/jm3017305 Neutrophil elastase 7
29670698 10.1021/acsmedchemlett.7b00533 Neutrophil elastase 4
23350733 10.1021/jm3017305 Unchecked 4
35005973 10.1021/acs.jmedchem.1c01583 Mus musculus 4
25650311 10.1016/j.bmc.2014.12.056 Neutrophil elastase 2
10669559 10.1021/jm990412m Neutrophil elastase 2
25650311 10.1016/j.bmc.2014.12.056 Neutrophil 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
32692176 10.1021/acs.jmedchem.0c00776 Neutrophil elastase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
35005973 10.1021/acs.jmedchem.1c01583 Unchecked 2
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
21315589 10.1016/j.bmcl.2011.01.083 LoVo 2
12161131 10.1016/s0960-894x(02)00393-1 Cavia porcellus 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
33002682 10.1016/j.bmc.2020.115756 Neutrophil elastase 2

Data from ChEMBL 36 via Core Engine