Compound Detail
CHEMBL2096745
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CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2096745 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MNPGXWWVUBHRNN-ZVBOOHQUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
-0.84
ALogP
7
HBA
7
HBD
243.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 4.61 | 4.61 | 24800.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 4.41 | 4.41 | 39400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 1500.0 | nM | 5.82 | Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells | 12477357 |
| Melanocortin receptor 5 | EC50 | = | 24800.0 | nM | 4.61 | Activity in mouse melanocortin-5 receptor stably expressed in HEK293 cells | 12477357 |
| Melanocortin receptor 4 | EC50 | = | 39400.0 | nM | 4.41 | Activity in mouse melanocortin-4 receptor stably expressed in HEK293 cells | 12477357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12477357 | 10.1021/jm020296e | Melanocyte-stimulating hormone receptor | 1 |
| 12477357 | 10.1021/jm020296e | Melanocortin receptor 3 | 1 |
| 12477357 | 10.1021/jm020296e | Melanocortin receptor 4 | 1 |
| 12477357 | 10.1021/jm020296e | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine