Compound Detail
CHEMBL428134
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CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
Basic Information
| ChEMBL ID | CHEMBL428134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYQDHXIMPMJXBQ-MNQAAEEESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
4241.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Kd 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 8.46 | 8.46 | 3.5 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | IC50 | 8.32 | 7.925 | 4.7 | 2 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 8.08 | 8.08 | 8.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 3.467 | nM | 8.46 | Effective concentration against mouse melanocortin MC4 receptor | 15084118 |
| Melanocortin receptor 4 | IC50 | = | 4.74 | nM | 8.32 | Inhibitory concentration towards melanocortin MC4 receptor by displacing radioli... | 15084118 |
| Melanocortin receptor 3 | Kd | = | 8.318 | nM | 8.08 | Effective concentration against mouse Melanocortin 3 receptor | 15084118 |
| Melanocortin receptor 4 | IC50 | = | 29.8 | nM | 7.53 | Inhibitory concentration towards melanocortin MC4 receptor by displacing radioli... | 15084118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084118 | 10.1021/jm0303608 | Melanocortin receptor 4 | 3 |
| 15084118 | 10.1021/jm0303608 | Melanocyte-stimulating hormone receptor | 1 |
| 15084118 | 10.1021/jm0303608 | Melanocortin receptor 3 | 1 |
| 15084118 | 10.1021/jm0303608 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine