Compound Detail
CHEMBL4522038
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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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4522038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URSCTGCNWIXQDM-PITCCTKHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
905.0
MW (Da)
-1.51
ALogP
12
HBA
13
HBD
346.2
PSA (Ų)
0.03
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor A CHEMBL329 | EC50 | 6.52 | 6.44 | 300.0 | 2 |
| Type-1 angiotensin II receptor CHEMBL227 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor A | EC50 | = | 300.0 | nM | 6.52 | Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by... | - |
| Type-1 angiotensin II receptor A | EC50 | = | 440.0 | nM | 6.36 | Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by... | - |
| Type-1 angiotensin II receptor | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins b... | - |
Data from ChEMBL 36 via Core Engine