Compound Detail
CHEMBL453734
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CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C(C)(C)N
Basic Information
| ChEMBL ID | CHEMBL453734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDQOUEKWQGRDRJ-ULNSLHSMSA-N |
3
Targets
6
Activities
2
Assay Types
17
PK Parameters
6
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
2.94
ALogP
5
HBA
3
HBD
124.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.92
Ki 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 7.36 | 7.36 | 44.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 6.84 | 6.84 | 145.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 6.76 | 6.76 | 174.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.49 | 6.49 | 322.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1132.9 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 3222.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 11.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 7541.33 | nM | Canis lupus familiaris |
| Cmax | 1603.34 | nM | Canis lupus familiaris |
| Cmax | 113.79 | nM | Rattus norvegicus |
| Cmax | 266.67 | nM | Rattus norvegicus |
| Cmax | 81.33 | nM | Rattus norvegicus |
| F | 20.6 | % | Canis lupus familiaris |
| MRT | 1.32 | hr | Canis lupus familiaris |
| MRT | 4.36 | hr | Canis lupus familiaris |
| T1/2 | 3.35 | hr | Canis lupus familiaris |
| T1/2 | 4.66 | hr | Canis lupus familiaris |
| T1/2 | 7.3 | hr | Rattus norvegicus |
| T1/2 | 9.34 | hr | Rattus norvegicus |
| Tmax | 0.23 | hr | Canis lupus familiaris |
| Tmax | 0.83 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 1.2 | nM | 8.92 | Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocortin receptor 4 | Ki | = | 9.0 | nM | 8.05 | Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK2... | 18771254 |
| Melanocortin receptor 3 | EC50 | = | 44.0 | nM | 7.36 | Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 145.0 | nM | 6.84 | Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocyte-stimulating hormone receptor | Ki | = | 174.0 | nM | 6.76 | Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK2... | 18771254 |
| Melanocortin receptor 3 | Ki | = | 322.0 | nM | 6.49 | Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK2... | 18771254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18771254 | 10.1021/jm800525p | Canis familiaris | 13 |
| 18771254 | 10.1021/jm800525p | Rattus norvegicus | 7 |
| 18771254 | 10.1021/jm800525p | Melanocortin receptor 3 | 3 |
| 18771254 | 10.1021/jm800525p | Melanocortin receptor 4 | 3 |
| 18771254 | 10.1021/jm800525p | Melanocyte-stimulating hormone receptor | 3 |
| 18771254 | 10.1021/jm800525p | Caco-2 | 2 |
Data from ChEMBL 36 via Core Engine