Compound Detail
CHEMBL504986
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N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL504986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROTHBSFMHAHRTG-VLGXOXMCSA-N |
4
Targets
14
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
894.0
MW (Da)
0.42
ALogP
11
HBA
11
HBD
338.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.7
IC50 4 meas. best 8.43
Ki 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 8.7 | 7.3 | 2.0 | 2 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 8.7 | 7.0 | 2.0 | 2 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.43 | 6.865 | 37.0 | 2 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | EC50 | 7.36 | 7.36 | 44.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 6.9 | 6.9 | 125.9 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.5 | 6.5 | 316.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18412316 | 10.1021/jm701181n | Melanocyte-stimulating hormone receptor | 3 |
| 18412316 | 10.1021/jm701181n | Melanocortin receptor 3 | 3 |
| 18412316 | 10.1021/jm701181n | Melanocortin receptor 4 | 3 |
| 18412316 | 10.1021/jm701181n | Melanocortin receptor 5 | 3 |
| 36808973 | 10.1021/acs.jmedchem.2c01587 | Melanocyte-stimulating hormone receptor | 2 |
| 36808973 | 10.1021/acs.jmedchem.2c01587 | Melanocortin receptor 3 | 2 |
| 36808973 | 10.1021/acs.jmedchem.2c01587 | Melanocortin receptor 4 | 2 |
| 36808973 | 10.1021/acs.jmedchem.2c01587 | Melanocortin receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine