Compound Detail
CHEMBL4517561
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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4517561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMJHTHOTFZJMNT-SUUXYXAXSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
904.1
MW (Da)
-1.18
ALogP
11
HBA
12
HBD
334.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.39
Kd 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor A CHEMBL329 | EC50 | 7.39 | 7.155 | 41.0 | 2 |
| Type-1 angiotensin II receptor CHEMBL227 | Kd | 6.52 | 6.52 | 300.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | EC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor A | EC50 | = | 41.0 | nM | 7.39 | Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by... | - |
| Type-1 angiotensin II receptor A | EC50 | = | 120.0 | nM | 6.92 | Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by... | - |
| Type-1 angiotensin II receptor | Kd | = | 300.0 | nM | 6.52 | Binding affinity to human AT1 receptor | 29939744 |
| Type-1 angiotensin II receptor | EC50 | = | 450.0 | nM | 6.35 | Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins b... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29939744 | 10.1021/acs.jmedchem.8b00435 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine