Compound Detail
CHEMBL394793
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Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL394793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFEOXYGIEXXWKX-NRFANRHFSA-N |
1
Targets
2
Activities
2
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
5.22
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.58
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 55.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 652.23 | nM | Rattus norvegicus |
| F | 81.0 | % | Rattus norvegicus |
| T1/2 | 4.2 | hr | Rattus norvegicus |
| Tmax | 2.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | Ki | = | 10.0 | nM | 8.0 | Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells | 17668921 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 26.0 | nM | 7.58 | Antagonist activity at rat MCHR1 expressed in HEK293 cells assessed as effect on... | 17668921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17668921 | 10.1021/jm060381c | Rattus norvegicus | 7 |
| 17668921 | 10.1021/jm060381c | Melanin-concentrating hormone receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine