Compound Detail
CHEMBL4588946
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CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4588946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZYGWEQFALQYNB-OQWKOXFXSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
742.9
MW (Da)
-2.40
ALogP
10
HBA
12
HBD
311.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor A CHEMBL329 | EC50 | 8.17 | 7.775 | 6.8 | 2 |
| Type-1 angiotensin II receptor CHEMBL227 | EC50 | 7.02 | 6.84 | 96.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor A | EC50 | = | 6.8 | nM | 8.17 | Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by... | - |
| Type-1 angiotensin II receptor A | EC50 | = | 42.0 | nM | 7.38 | Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by... | - |
| Type-1 angiotensin II receptor | EC50 | = | 96.0 | nM | 7.02 | Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins b... | - |
| Type-1 angiotensin II receptor | EC50 | = | 220.0 | nM | 6.66 | Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins b... | - |
Data from ChEMBL 36 via Core Engine