Compound Detail
CHEMBL321820
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Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C
Basic Information
| ChEMBL ID | CHEMBL321820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSTVFDAKLDMYCR-NDEPHWFRSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
4.48
ALogP
5
HBA
1
HBD
78.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.16
Ki 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Angiotensin II receptor CHEMBL2094112 | IC50 | 7.47 | 7.075 | 34.0 | 2 |
| fMet-Leu-Phe receptor CHEMBL3359 | IC50 | 5.41 | 5.41 | 3858.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.9 | nM | 8.16 | Displacement of [125I]-Ang II from rabbit uterine membrane AT2R incubated for 3 ... | 32966895 |
| Type-1 angiotensin II receptor | Ki | = | 12.0 | nM | 7.92 | Inhibition of human AT1 receptor | 32030982 |
| Angiotensin II receptor | IC50 | = | 34.0 | nM | 7.47 | Binding affinity against Angiotensin II receptor, from rat adrenal gland | 1956044 |
| Angiotensin II receptor | IC50 | = | 210.0 | nM | 6.68 | Binding affinity for rat brain Angiotensin II receptor | 1956044 |
| fMet-Leu-Phe receptor | IC50 | = | 3858.09 | nM | 5.41 | GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058564 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 6 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| 1956044 | 10.1021/jm00115a014 | Angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| - | 10.6019/CHEMBL5058564 | U2OS | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
Data from ChEMBL 36 via Core Engine