Compound Detail
CHEMBL5438253
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N#Cc1ccc2c(c1)C(=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](Cc1c[nH]c3ccccc13)C(=O)N[C@H](C(N)=O)CS2
Basic Information
| ChEMBL ID | CHEMBL5438253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOWUFLPXVQKTNW-XJZSZEIDSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
874.0
MW (Da)
0.38
ALogP
10
HBA
11
HBD
318.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.1
EC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.2 | 7.2 | 63.1 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 6.8 | 6.8 | 158.5 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.18 | 6.18 | 660.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 0.7943 | nM | 9.1 | Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells... | 36808973 |
| Melanocortin receptor 4 | EC50 | = | 63.1 | nM | 7.2 | Agonist activity at human MC4R stably expressed in human Flp-In-293 cells assess... | 36808973 |
| Melanocyte-stimulating hormone receptor | Ki | = | 158.49 | nM | 6.8 | Displacement of sCy5-MT-I from human MC1R stably expressed in human HEK293 cells... | 36808973 |
| Melanocortin receptor 3 | Ki | = | 660.69 | nM | 6.18 | Displacement of sCy5-MT-I from human MC3R stably expressed in human HEK293 cells... | 36808973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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