Compound Detail
CHEMBL235556
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Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL235556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVDXXZITSATFRU-YWEHKCAJSA-N |
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
541.2
MW (Da)
5.33
ALogP
4
HBA
1
HBD
55.9
PSA (Ų)
0.42
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.43
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.15 | 6.15 | 710.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2358.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 362.17 | nM | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| Tmax | 5.3 | hr | Rattus norvegicus |
| Vd | 4.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 3.7 | nM | 8.43 | Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells | 17994683 |
| Melanocortin receptor 4 | IC50 | = | 160.0 | nM | 6.8 | Antagonist activity at human MC4R expressed in HEK293 cells assessed as inhibiti... | 17994683 |
| Melanocortin receptor 5 | Ki | = | 710.0 | nM | 6.15 | Displacement of [125I]NDPMSH from human MC5R expressed in HEK293 cells | 17994683 |
| Melanocortin receptor 3 | Ki | = | 2800.0 | nM | 5.55 | Displacement of [125I]NDPMSH from human MC3R expressed in HEK293 cells | 17994683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17994683 | 10.1021/jm701137s | Rattus norvegicus | 7 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 4 | 2 |
| 17994683 | 10.1021/jm701137s | Brain | 2 |
| 17994683 | 10.1021/jm701137s | Nucleic Acid | 2 |
| 17994683 | 10.1021/jm701137s | Melanocyte-stimulating hormone receptor | 1 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 3 | 1 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 5 | 1 |
| 17994683 | 10.1021/jm701137s | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine