Compound Detail
CHEMBL334457
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O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2CN1
Basic Information
| ChEMBL ID | CHEMBL334457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLCHESOMJVGDSJ-XZWHSSHBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
589.2
MW (Da)
4.56
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.06
IC50 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.06 | 8.06 | 8.7 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | EC50 | 6.57 | 6.57 | 271.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 0.5 | nM | 9.3 | Evaluated for binding affinity against Melanocortin-4 receptor by displacing [12... | 12361385 |
| Melanocortin receptor 4 | EC50 | = | 8.7 | nM | 8.06 | Evaluated for Functional Activity at Melanocortin-4 receptor as effective concen... | 12361385 |
| Melanocortin receptor 5 | EC50 | = | 271.0 | nM | 6.57 | Evaluated for Functional Activity at MC5R as effective concentration at 50% maxi... | 12361385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12361385 | 10.1021/jm025539h | Melanocortin receptor 4 | 3 |
| 12361385 | 10.1021/jm025539h | Melanocortin receptor (M3 and M4) | 2 |
| 12361385 | 10.1021/jm025539h | Melanocortin receptor 5 | 2 |
| 12361385 | 10.1021/jm025539h | Melanocortin receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine