Compound Detail
CHEMBL4866086
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CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4866086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBCDYUYFYHWGEC-QKUYTOGTSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
958.1
MW (Da)
-3.29
ALogP
12
HBA
18
HBD
438.7
PSA (Ų)
0.04
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.03
Ki 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 4 CHEMBL4877 | Ki | 8.85 | 8.85 | 1.4 | 2 |
| Neuropeptide Y receptor type 4 CHEMBL4877 | EC50 | 7.03 | 6.74 | 93.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 4 | Ki | = | 1.413 | nM | 8.85 | Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in ... | 34748345 |
| Neuropeptide Y receptor type 4 | Ki | = | 1.4 | nM | 8.85 | Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in ... | 34748345 |
| Neuropeptide Y receptor type 4 | EC50 | = | 93.33 | nM | 7.03 | Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB2 ... | 34748345 |
| Neuropeptide Y receptor type 4 | EC50 | = | 180.0 | nM | 6.75 | Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 ... | 34748345 |
| Neuropeptide Y receptor type 4 | EC50 | = | 181.97 | nM | 6.74 | Agonist activity at human neuropeptide Y Y4 receptor expressed in HEK293T-ARRB1 ... | 34748345 |
| Neuropeptide Y receptor type 4 | EC50 | = | 363.08 | nM | 6.44 | Agonist activity at human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cell... | 34748345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34748345 | 10.1021/acs.jmedchem.1c01574 | Neuropeptide Y receptor type 4 | 10 |
| 34748345 | 10.1021/acs.jmedchem.1c01574 | Unchecked | 3 |
| 34748345 | 10.1021/acs.jmedchem.1c01574 | Neuropeptide Y receptor type 1 | 2 |
| 34748345 | 10.1021/acs.jmedchem.1c01574 | Neuropeptide Y receptor type 2 | 2 |
| 34748345 | 10.1021/acs.jmedchem.1c01574 | Neuropeptide Y receptor type 5 | 2 |
Data from ChEMBL 36 via Core Engine