Compound Detail
CHEMBL2208301
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N=C(N)NCCC[C@H](NC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2208301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWUANFDWSQXMON-VXKWHMMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
2.64
ALogP
6
HBA
6
HBD
166.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 CHEMBL5951 | Ki | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in ... | 23131340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23131340 | 10.1016/j.bmcl.2012.10.049 | Neuropeptide FF receptor 1 | 3 |
| 23131340 | 10.1016/j.bmcl.2012.10.049 | Neuropeptide FF receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine