Compound Detail
CHEMBL405174
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CC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL405174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQOYMPPRYNULSG-FZCBKRAZSA-N |
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
717.8
MW (Da)
2.37
ALogP
6
HBA
8
HBD
239.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.66
Kd 1 meas. best 5.6
Ki 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.66 | 7.94 | 2.2 | 2 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 7.68 | 7.68 | 21.1 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 7.34 | 7.34 | 45.6 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 5.6 | 5.6 | 2511.9 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 2.17 | nM | 8.66 | Agonist activity at wild type human melanocortin-4 receptor expressed in HEK293 ... | 24517312 |
| Melanocortin receptor 4 | EC50 | = | 21.1 | nM | 7.68 | In vitro activation of mouse recombinant Melanocortin-4 receptor. | 12061882 |
| Melanocortin receptor 5 | EC50 | = | 45.6 | nM | 7.34 | In vitro activation of mouse recombinant Melanocortin-5 receptor. | 12061882 |
| Melanocortin receptor 4 | EC50 | = | 60.0 | nM | 7.22 | Agonist activity at human melanocortin-4 receptor L106P mutant expressed in HEK2... | 24517312 |
| Melanocortin receptor 3 | Kd | = | 2511.89 | nM | 5.6 | Agonist activity of compound in mouse Melanocortin-3 receptor (mMC3R) | 12061882 |
| Melanocortin receptor 3 | Ki | = | 2500.0 | nM | 5.6 | Agonist activity of compound in mouse Melanocortin-3 receptor (mMC3R) | 12061882 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 7900.0 | nM | 5.1 | In vitro activation of mouse recombinant Melanocortin-1 receptor. | 12061882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12061882 | 10.1021/jm0104872 | Melanocortin receptor 3 | 2 |
| 24517312 | 10.1021/jm500064t | Melanocortin receptor 4 | 2 |
| 12061882 | 10.1021/jm0104872 | Melanocyte-stimulating hormone receptor | 1 |
| 12061882 | 10.1021/jm0104872 | Melanocortin receptor 4 | 1 |
| 12061882 | 10.1021/jm0104872 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine