Compound Detail
CHEMBL5426658
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CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC[C@@H]1[C@H](C(=O)N[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](Cc2ccc(O)cc2)C(N)=O)C[C@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5426658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUSMULTWGDSXAX-MVBWODGOSA-N |
2
Targets
6
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
991.2
MW (Da)
-1.76
ALogP
11
HBA
17
HBD
423.6
PSA (Ų)
0.02
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.19
EC50 2 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 4 CHEMBL4877 | Ki | 9.19 | 9.185 | 0.6 | 2 |
| Neuropeptide Y receptor type 4 CHEMBL4877 | EC50 | 7.73 | 7.715 | 18.6 | 2 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 6.64 | 6.64 | 229.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.55 | hr | Homo sapiens |
| T1/2 | 0.4 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 4 | Ki | = | 0.6457 | nM | 9.19 | Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO-Gqi5-mtAQE ... | 37440703 |
| Neuropeptide Y receptor type 4 | Ki | = | 0.66 | nM | 9.18 | Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO-Gqi5-mtAQE ... | 37440703 |
| Neuropeptide Y receptor type 4 | EC50 | = | 18.62 | nM | 7.73 | Agonist potency at human Y4 receptor expressed in HEK293T-NlucN-mGSi/Y4R-NlucC c... | 37440703 |
| Neuropeptide Y receptor type 4 | EC50 | = | 20.0 | nM | 7.7 | Agonist potency at human Y4 receptor expressed in HEK293T-NlucN-mGSi/Y4R-NlucC c... | 37440703 |
| P2Y purinoceptor 1 | Ki | = | 229.09 | nM | 6.64 | Displacement of [3H]UR-MK299 from human Y1 receptor expressed in human SK-N-MC c... | 37440703 |
| P2Y purinoceptor 1 | Ki | = | 230.0 | nM | 6.64 | Displacement of [3H]UR-MK299 from human Y1 receptor expressed in human SK-N-MC c... | 37440703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37440703 | 10.1021/acs.jmedchem.3c00363 | Neuropeptide Y receptor type 4 | 5 |
| 37440703 | 10.1021/acs.jmedchem.3c00363 | ADMET | 4 |
| 37440703 | 10.1021/acs.jmedchem.3c00363 | P2Y purinoceptor 1 | 2 |
| 37440703 | 10.1021/acs.jmedchem.3c00363 | Neuropeptide Y receptor type 2 | 2 |
| 37440703 | 10.1021/acs.jmedchem.3c00363 | Neuropeptide Y receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine