Compound Detail
CHEMBL4089770
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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=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]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL4089770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XANHKAKFNIWYOE-JDFSLKTNSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1552.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
EC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.59 | 6.59 | 254.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 6.35 | 6.35 | 444.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 20.0 | nM | 7.7 | Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells a... | 29094944 |
| Melanocyte-stimulating hormone receptor | IC50 | = | 23.0 | nM | 7.64 | Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells a... | 29094944 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 31.0 | nM | 7.51 | Agonist activity at human MC1R expressed in HEK293 cells assessed as induction o... | 29094944 |
| Melanocortin receptor 3 | IC50 | = | 56.0 | nM | 7.25 | Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells a... | 29094944 |
| Melanocortin receptor 5 | IC50 | = | 254.0 | nM | 6.59 | Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells a... | 29094944 |
| Melanocortin receptor 4 | EC50 | = | 444.0 | nM | 6.35 | Agonist activity at human MC4R expressed in HEK293 cells assessed as induction o... | 29094944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29094944 | 10.1021/acs.jmedchem.7b01295 | Melanocyte-stimulating hormone receptor | 4 |
| 29094944 | 10.1021/acs.jmedchem.7b01295 | Melanocortin receptor 3 | 4 |
| 29094944 | 10.1021/acs.jmedchem.7b01295 | Melanocortin receptor 4 | 4 |
| 29094944 | 10.1021/acs.jmedchem.7b01295 | Melanocortin receptor 5 | 4 |
Data from ChEMBL 36 via Core Engine