Compound Detail
CHEMBL77838
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL77838 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NFWQZSLSBTWRGP-URQAAJBBSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
954.1
MW (Da)
-1.48
ALogP
12
HBA
12
HBD
357.6
PSA (Ų)
0.03
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.47
IC50 2 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor CHEMBL2094256 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 9.29 | 9.29 | 0.5 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | EC50 | 8.47 | 8.47 | 3.4 | 1 |
| Type-1 angiotensin II receptor A CHEMBL329 | EC50 | 8.46 | 8.335 | 3.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor | IC50 | = | 0.45 | nM | 9.35 | Inhibitory activity as antagonist of AII on guinea pig ileum | 1875337 |
| Cavia porcellus | IC50 | = | 0.51 | nM | 9.29 | The compound was tested for its inhibitory activity as antagonist of AI on guine... | 1875337 |
| Type-1 angiotensin II receptor | EC50 | = | 3.4 | nM | 8.47 | Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins b... | - |
| Type-1 angiotensin II receptor A | EC50 | = | 3.5 | nM | 8.46 | Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by... | - |
| Type-1 angiotensin II receptor A | EC50 | = | 6.1 | nM | 8.21 | Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1875337 | 10.1021/jm00112a014 | Angiotensin II receptor | 2 |
| 1875337 | 10.1021/jm00112a014 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine