Compound Detail
CHEMBL4872932
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CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H]([C@@H](C)O)N(CC2CCC(C(C)(C)C)CC2)C1=N
Basic Information
| ChEMBL ID | CHEMBL4872932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMMDVRPOQHVKBQ-MFNYXIFISA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
593.9
MW (Da)
5.04
ALogP
4
HBA
4
HBD
92.9
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.38
Kd 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 6.5 | 6.5 | 316.2 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 6.38 | 6.38 | 420.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 6.31 | 6.31 | 490.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 316.23 | nM | 6.5 | Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells a... | 33886285 |
| Melanocortin receptor 3 | EC50 | = | 420.0 | nM | 6.38 | Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells asse... | 33886285 |
| Melanocortin receptor 5 | EC50 | = | 490.0 | nM | 6.31 | Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells asse... | 33886285 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 600.0 | nM | 6.22 | Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells asse... | 33886285 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33886285 | 10.1021/acs.jmedchem.0c02041 | Melanocyte-stimulating hormone receptor | 1 |
| 33886285 | 10.1021/acs.jmedchem.0c02041 | Melanocortin receptor 3 | 1 |
| 33886285 | 10.1021/acs.jmedchem.0c02041 | Melanocortin receptor 4 | 1 |
| 33886285 | 10.1021/acs.jmedchem.0c02041 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine