Compound Detail
CHEMBL3960222
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CC(C)C[C@H](S)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL3960222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOFOGQLQSMHERG-QAETUUGQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
1.25
ALogP
5
HBA
2
HBD
98.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xaa-Pro aminopeptidase 2 CHEMBL4610 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xaa-Pro aminopeptidase 2 | IC50 | = | 26.0 | nM | 7.58 | Enzyme Assay: Human aminopeptidase P2 (APP2) enzyme activity was determined usin... | - |
| Angiotensin-converting enzyme | IC50 | = | 49000.0 | nM | 4.31 | Enzyme Assay: Human recombinant angiotensin-converting enzyme (hrACE) was obtain... | - |
Data from ChEMBL 36 via Core Engine