Compound Detail
CHEMBL422190
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CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL422190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFVRMXRXQKVDCE-BTQAAEOHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
875.1
MW (Da)
2.03
ALogP
11
HBA
8
HBD
262.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of Human plasma renin | 3279210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3279210 | 10.1021/jm00398a029 | Renin | 1 |
Data from ChEMBL 36 via Core Engine