Compound Detail
CHEMBL5982921
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N=C(N)NCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL5982921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVQVKRDZZDWOGY-HJOGWXRNSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
707.9
MW (Da)
0.36
ALogP
9
HBA
10
HBD
284.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
Ki 1 meas. best 9.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 9.87 | 9.87 | 0.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.68 | 7.62 | 20.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane protease serine 6 | Ki | = | 0.134 | nM | 9.87 | Matriptase Inhibition: Enzymatic assays and Ki determination were performed at r... | - |
| Unchecked | EC50 | = | 20.9 | nM | 7.68 | Cellular Assay-Influenza Virus Replication PR8 and X31 in Calu-3 Human Bronchial... | - |
| Unchecked | EC50 | = | 27.3 | nM | 7.56 | Cellular Assay-Influenza Virus Replication PR8 and X31 in Calu-3 Human Bronchial... | - |
Data from ChEMBL 36 via Core Engine