Compound Detail
CHEMBL4099889
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4099889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPVULTYLDIMYRI-RBKBAHBVSA-N |
4
Targets
15
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
1729.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 8.51
Ki 5 meas. best 6.47
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.51 | 6.9025 | 3.1 | 4 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 7.19 | 7.13 | 64.6 | 2 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 6.55 | 6.06 | 281.8 | 2 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 6.47 | 6.275 | 338.8 | 2 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.21 | 5.575 | 616.6 | 2 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.0 | 5.3 | 1000.0 | 2 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 4.27 | 4.27 | 53703.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocortin receptor 4 | 6 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocyte-stimulating hormone receptor | 4 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocortin receptor 3 | 4 |
| 34197114 | 10.1021/acs.jmedchem.1c00095 | Melanocortin receptor 4 | 3 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | Melanocortin receptor 5 | 2 |
| 34197114 | 10.1021/acs.jmedchem.1c00095 | Melanocyte-stimulating hormone receptor | 2 |
| 34197114 | 10.1021/acs.jmedchem.1c00095 | Melanocortin receptor 3 | 2 |
| 29605997 | 10.1021/acs.jmedchem.8b00170 | No relevant target | 1 |
| 34197114 | 10.1021/acs.jmedchem.1c00095 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine