Compound Detail
CHEMBL2371400
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL2371400 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VUFFRQVVDOLRNK-OOQPGHNASA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
956.1
MW (Da)
-2.76
ALogP
13
HBA
13
HBD
377.8
PSA (Ų)
0.02
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 9.0 | 8.8425 | 1.0 | 4 |
| Angiotensin II receptor CHEMBL2094256 | Kd | 8.79 | 8.79 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 1.0 | nM | 9.0 | Antagonist activity at angiotensin AT2 receptor in isolated cat adrenal medulla | 2777 |
| Angiotensin II receptor | Kd | = | 1.622 | nM | 8.79 | In vitro antagonist activity against Angiotensin II receptor was measured in the... | 3351849 |
| Unchecked | Kd | = | 1.622 | nM | 8.79 | Competitive antagonist at angiotensin 2 receptor in rabbit aorta assessed as rig... | 894674 |
| Unchecked | Kd | = | 1.622 | nM | 8.79 | Antagonist activity at angiotensin 2 receptor in rabbit aortic strip assessed as... | 836496 |
| Unchecked | Kd | = | 1.622 | nM | 8.79 | Antagonist activity at angiotensin AT2 receptor in rabbit aortic strips assessed... | 2777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2777 | 10.1021/jm00224a009 | Rattus norvegicus | 11 |
| 894674 | 10.1021/jm00218a012 | Unchecked | 6 |
| 836496 | 10.1021/jm00212a013 | Rattus norvegicus | 6 |
| 894674 | 10.1021/jm00218a012 | Rattus norvegicus | 5 |
| 2777 | 10.1021/jm00224a009 | Unchecked | 3 |
| 836496 | 10.1021/jm00212a013 | Unchecked | 2 |
| 3351849 | 10.1021/jm00399a008 | Oryctolagus cuniculus | 1 |
| 3351849 | 10.1021/jm00399a008 | Angiotensin II receptor | 1 |
| 894674 | 10.1021/jm00218a012 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine