Compound Detail
CHEMBL4747952
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C[C@@H]1NC(=O)[C@H](CN)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4747952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAJFZWKRKQTSRH-NETOACFBSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
949.1
MW (Da)
-0.84
ALogP
10
HBA
9
HBD
294.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.0
EC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | Kd | 7.4 | 7.4 | 39.8 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 7.1 | 7.1 | 79.4 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 1.0 | nM | 9.0 | Antagonist activity at mouse MC4R assessed as antagonist potency by alphascreen ... | 33062177 |
| Melanocortin receptor 5 | Kd | = | 39.81 | nM | 7.4 | Antagonist activity at mouse MC5R assessed as antagonist potency by alphascreen ... | 33062177 |
| Melanocortin receptor 3 | Kd | = | 79.43 | nM | 7.1 | Antagonist activity at mouse MC3R assessed as antagonist potency by alphascreen ... | 33062177 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 2700.0 | nM | 5.57 | Agonist activity at mouse MC1R by alphascreen cAMP assay | 33062177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062177 | 10.1021/acsmedchemlett.9b00641 | Melanocyte-stimulating hormone receptor | 2 |
| 33062177 | 10.1021/acsmedchemlett.9b00641 | Melanocortin receptor 3 | 2 |
| 33062177 | 10.1021/acsmedchemlett.9b00641 | Melanocortin receptor 4 | 2 |
| 33062177 | 10.1021/acsmedchemlett.9b00641 | Melanocortin receptor 5 | 2 |
Data from ChEMBL 36 via Core Engine