Compound Detail
CHEMBL4642345
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CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4642345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGBBPVCMSXHJNT-CMOCDZPBSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
-1.96
ALogP
8
HBA
12
HBD
286.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.93
Ki 2 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 4 CHEMBL4877 | Ki | 8.41 | 8.41 | 3.9 | 2 |
| Neuropeptide Y receptor type 4 CHEMBL4877 | EC50 | 5.93 | 5.765 | 1174.9 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 4 | Ki | = | 3.89 | nM | 8.41 | Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-ex... | 32614182 |
| Neuropeptide Y receptor type 4 | Ki | = | 3.9 | nM | 8.41 | Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-ex... | 32614182 |
| Neuropeptide Y receptor type 4 | EC50 | = | 1174.9 | nM | 5.93 | Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 ass... | 32614182 |
| Neuropeptide Y receptor type 4 | EC50 | = | 1200.0 | nM | 5.92 | Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB2 ass... | 32614182 |
| Neuropeptide Y receptor type 4 | EC50 | = | 2454.71 | nM | 5.61 | Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 ass... | 32614182 |
| Neuropeptide Y receptor type 4 | EC50 | = | 2500.0 | nM | 5.6 | Agonist activity at human Y4R expressed in HEK293T cells co-expressing ARRB1 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 | Unchecked | 3 |
| 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