Compound Detail
CHEMBL454736
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CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL454736 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | OHBCPCNJWIQQPW-ZWDYZTTJSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
735.9
MW (Da)
0.78
ALogP
7
HBA
10
HBD
265.9
PSA (Ų)
0.03
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.65
Kd 2 meas. best 8.28
Ki 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 8.28 | 8.28 | 5.2 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 7.65 | 7.65 | 22.4 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 7.03 | 7.03 | 92.8 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 6.7 | 6.7 | 199.5 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Ki | 5.3 | 5.3 | 5010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 5.248 | nM | 8.28 | Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as effect o... | 18800761 |
| Melanocortin receptor 4 | Ki | = | 19.0 | nM | 7.72 | Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as effect o... | 18800761 |
| Melanocortin receptor 5 | EC50 | = | 22.4 | nM | 7.65 | Agonist activity at mouse MC5R expressed in HEK293 cells by CRE/beta-galactosida... | 18800761 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 92.8 | nM | 7.03 | Agonist activity at mouse MC1R expressed in HEK293 cells by CRE/beta-galactosida... | 18800761 |
| Melanocortin receptor 3 | Kd | = | 199.53 | nM | 6.7 | Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect o... | 18800761 |
| Melanocortin receptor 3 | Ki | = | 5010.0 | nM | 5.3 | Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as effect o... | 18800761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18800761 | 10.1021/jm800291b | Melanocortin receptor 3 | 3 |
| 18800761 | 10.1021/jm800291b | Melanocyte-stimulating hormone receptor | 2 |
| 18800761 | 10.1021/jm800291b | Melanocortin receptor 4 | 2 |
| 18800761 | 10.1021/jm800291b | Melanocortin receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine