Compound Detail
CHEMBL3582446
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CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(N)=O)Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3582446 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLPWHJZNGMNKQZ-ZPNBPFPUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
699.8
MW (Da)
0.02
ALogP
7
HBA
10
HBD
265.9
PSA (Ų)
0.04
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 8.25 | 8.25 | 5.6 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 7.48 | 7.48 | 33.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 6.38 | 6.38 | 415.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 5 | EC50 | = | 5.6 | nM | 8.25 | Agonist activity at mouse MC5 receptor expressed in HEK-293 cells assessed as cA... | 26005535 |
| Melanocortin receptor 4 | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at mouse MC4 receptor expressed in HEK-293 cells assessed as cA... | 26005535 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 33.0 | nM | 7.48 | Agonist activity at mouse MC1 receptor expressed in HEK-293 cells assessed as cA... | 26005535 |
| Melanocortin receptor 3 | EC50 | = | 415.0 | nM | 6.38 | Agonist activity at mouse MC3 receptor expressed in HEK-293 cells assessed as cA... | 26005535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26005535 | 10.1021/acsmedchemlett.5b00053 | Melanocortin receptor 3 | 1 |
| 26005535 | 10.1021/acsmedchemlett.5b00053 | Melanocyte-stimulating hormone receptor | 1 |
| 26005535 | 10.1021/acsmedchemlett.5b00053 | Melanocortin receptor 4 | 1 |
| 26005535 | 10.1021/acsmedchemlett.5b00053 | Melanocortin receptor 5 | 1 |
| 26005535 | 10.1021/acsmedchemlett.5b00053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine