Compound Detail
CHEMBL2089166
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CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL2089166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VADJYDCOPHYGLE-PMVMPFDFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
1.80
ALogP
5
HBA
6
HBD
149.3
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Snake venom metalloproteinase BaP1 CHEMBL2079851 | IC50 | 4.47 | 4.47 | 34200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Snake venom metalloproteinase BaP1 | IC50 | = | 34200.0 | nM | 4.47 | Inhibition of snake venom BaP1 using Abz-Ala-Gly-Leu-Ala-Nba as substrate incuba... | 24900507 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900507 | 10.1021/ml300068r | Snake venom metalloproteinase BaP1 | 1 |
Data from ChEMBL 36 via Core Engine