Compound Detail
CHEMBL3577978
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CC(=O)N[C@H](C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CCCNC(=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)N2)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL3577978 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SJAAJSMNJLZUJU-KSROMGJUSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1834.2
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.2
Ki 2 meas. best 7.2
EC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 7.2 | 7.2 | 63.1 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 6.2 | 6.2 | 631.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 63.1 | nM | 7.2 | Displacement of MTII from mouse MC4R expressed in HEK293 cells | 25898270 |
| Melanocortin receptor 4 | Ki | = | 63.0 | nM | 7.2 | Displacement of MTII from mouse MC4R expressed in HEK293 cells | 25898270 |
| Melanocortin receptor 3 | Kd | = | 630.96 | nM | 6.2 | Displacement of MTII from mouse MC3R expressed in HEK293 cells | 25898270 |
| Melanocortin receptor 3 | Ki | = | 630.0 | nM | 6.2 | Displacement of MTII from mouse MC3R expressed in HEK293 cells | 25898270 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 7300.0 | nM | 5.14 | Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioa... | 25898270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25898270 | 10.1021/acs.jmedchem.5b00184 | Melanocortin receptor 3 | 2 |
| 25898270 | 10.1021/acs.jmedchem.5b00184 | Melanocortin receptor 4 | 2 |
| 25898270 | 10.1021/acs.jmedchem.5b00184 | Melanocyte-stimulating hormone receptor | 1 |
| 25898270 | 10.1021/acs.jmedchem.5b00184 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine