Compound Detail
CHEMBL243355
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CC(C)C(=O)Nc1cc(C2CCN(CCCNC(=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL243355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHZFASCDZWDOQJ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
6.36
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.47
Ki 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL1075228 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 60.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 140.44 | nM | Rattus norvegicus |
| F | 48.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| Tmax | 0.6 | 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 | = | 1.8 | nM | 8.74 | Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells | 17668921 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 34.0 | nM | 7.47 | 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 | 10 |
| 17668921 | 10.1021/jm060381c | Melanin-concentrating hormone receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine