Compound Detail
CHEMBL5181812
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CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCNC(=O)OCC3C4CCc5c6nnc(c5CCC43)SC[C@@H]3NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@H](CS6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC3=O)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 | CHEMBL5181812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APAIPJOPPUMQFD-UPVGRXCASA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
4989.8
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.18
IC50 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 7.94 | 7.94 | 11.5 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.51 | 7.51 | 30.9 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.98 | 6.98 | 104.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | Ki | = | 0.6607 | nM | 9.18 | Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell ... | 36167503 |
| Melanocortin receptor 3 | Ki | = | 11.48 | nM | 7.94 | Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell ... | 36167503 |
| Melanocortin receptor 4 | Ki | = | 30.9 | nM | 7.51 | Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK2936E cell ... | 36167503 |
| Melanocortin receptor 5 | IC50 | = | 104.71 | nM | 6.98 | 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 | 2 |
| 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