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Compound Detail

CHEMBL5598528

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COC(=O)[C@@H](NC(=O)c1ccccc1/N=N/c1c(O)ccc2ccccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598528
Phase Preclinical
Structure Type MOL
InChI Key TVBUNSHTYKZKDW-XHWLHZJSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
5.60
ALogP
6
HBA
2
HBD
100.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N3O4
MW 439.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 IC50 4.74 4.74 18040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase IC50 = 18040.0 nM 4.74 Inhibition of human neutrophil elastase by enzymatic assay 37939864

Literature References

PubMed DOI Target Context # Activities
37939864 10.1016/j.bmcl.2023.129544 Neutrophil elastase 1
37939864 10.1016/j.bmcl.2023.129544 Neutrophil 1
37939864 10.1016/j.bmcl.2023.129544 Unchecked 1

Data from ChEMBL 36 via Core Engine