Compound Detail
CHEMBL4649438
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CC(C)C[C@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4649438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SADYRRFJQXPSEH-ANULTFPQSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
-2.23
ALogP
8
HBA
12
HBD
300.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.62
Ki 2 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 4 CHEMBL4877 | Ki | 8.13 | 8.13 | 7.4 | 2 |
| Neuropeptide Y receptor type 4 CHEMBL4877 | EC50 | 5.62 | 5.4725 | 2398.8 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 4 | Ki | = | 7.413 | nM | 8.13 | Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-ex... | 32614182 |
| Neuropeptide Y receptor type 4 | Ki | = | 7.4 | nM | 8.13 | Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-ex... | 32614182 |
| Neuropeptide Y receptor type 4 | EC50 | = | 2398.83 | nM | 5.62 | Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 ass... | 32614182 |
| Neuropeptide Y receptor type 4 | EC50 | = | 2400.0 | nM | 5.62 | Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 ass... | 32614182 |
| Neuropeptide Y receptor type 4 | EC50 | = | 4677.35 | nM | 5.33 | Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 ass... | 32614182 |
| Neuropeptide Y receptor type 4 | EC50 | = | 4800.0 | nM | 5.32 | Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 ass... | 32614182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32614182 | 10.1021/acs.jmedchem.0c00426 | Neuropeptide Y receptor type 4 | 9 |
| 32614182 | 10.1021/acs.jmedchem.0c00426 | Neuropeptide Y receptor type 1 | 2 |
| 32614182 | 10.1021/acs.jmedchem.0c00426 | Neuropeptide Y receptor type 2 | 2 |
| 32614182 | 10.1021/acs.jmedchem.0c00426 | Neuropeptide Y receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine