Compound Detail
CHEMBL3350601
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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3350601 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OQJBUDNBISEXRN-WUQPOLMWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
952.2
MW (Da)
-0.80
ALogP
11
HBA
11
HBD
337.3
PSA (Ų)
0.03
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| Angiotensin II receptor CHEMBL2094112 | Kd | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | Kd | = | 3.162 | nM | 8.5 | Antagonist activity pA2, was measured in the in vitro rabbit aorta strip assay | 2724307 |
| Angiotensin II receptor | Kd | = | 199.53 | nM | 6.7 | Angiotensin II receptor antagonist activity was tested in rat isolated uterus as... | 3754902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2724307 | 10.1021/jm00126a037 | Angiotensin II receptor | 2 |
| 3754902 | 10.1021/jm00156a035 | Angiotensin II receptor | 2 |
| 2724307 | 10.1021/jm00126a037 | Oryctolagus cuniculus | 1 |
| 2724307 | 10.1021/jm00126a037 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine