Compound Detail
CHEMBL1077971
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C[C@@H](O)[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL1077971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCUOKSDESXQUNX-DVJZZOLTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
-0.52
ALogP
5
HBA
6
HBD
137.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Elastase CHEMBL1075146 | Ki | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Elastase | Ki | = | 65000.0 | nM | 4.19 | Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH ... | 19773163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19773163 | 10.1016/j.bmcl.2009.08.099 | Elastase | 1 |
Data from ChEMBL 36 via Core Engine