Compound Detail
CHEMBL4571382
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C=CCOc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)O)[C@@H](C)CC)cc1
Basic Information
| ChEMBL ID | CHEMBL4571382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKENMTBREXVSED-ZHAIKXSGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
966.1
MW (Da)
-1.05
ALogP
12
HBA
12
HBD
344.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor A CHEMBL329 | EC50 | 6.2 | 6.2 | 630.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor A | EC50 | = | 630.0 | nM | 6.2 | Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by... | - |
| Type-1 angiotensin II receptor | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins b... | - |
Data from ChEMBL 36 via Core Engine