Compound Detail
CHEMBL5185945
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CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCN)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5185945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXIBEMYOGWJEQC-HSTSIONXSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
2431.8
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.24
EC50 2 meas. best 9.97
IC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 10.24 | 10.24 | 0.1 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 9.97 | 9.97 | 0.1 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.95 | 8.95 | 1.1 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.7 | 7.7 | 19.9 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 7.07 | 7.07 | 85.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | Ki | = | 0.05754 | nM | 10.24 | Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell ... | 36167503 |
| Melanocortin receptor 3 | EC50 | = | 0.1072 | nM | 9.97 | Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP prod... | 36167503 |
| Melanocortin receptor 4 | EC50 | = | 1.122 | nM | 8.95 | Antagonist activity at human MC4R expressed in HEK2936E cells assessed as cAMP p... | 36167503 |
| Melanocortin receptor 3 | Ki | = | 5.129 | nM | 8.29 | Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell ... | 36167503 |
| Melanocortin receptor 4 | Ki | = | 19.95 | nM | 7.7 | Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell ... | 36167503 |
| Melanocortin receptor 5 | IC50 | = | 85.11 | nM | 7.07 | Agonist activity at human MC5R expressed in HEK2936E cells assessed as cAMP prod... | 36167503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36167503 | 10.1021/acs.jmedchem.2c00793 | Unchecked | 4 |
| 36167503 | 10.1021/acs.jmedchem.2c00793 | Melanocyte-stimulating hormone receptor | 3 |
| 36167503 | 10.1021/acs.jmedchem.2c00793 | Melanocortin receptor 3 | 2 |
| 36167503 | 10.1021/acs.jmedchem.2c00793 | Melanocortin receptor 4 | 2 |
| 36167503 | 10.1021/acs.jmedchem.2c00793 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine