Compound Detail
CHEMBL508816
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL508816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCWSTHXQYUMWKE-LQWITFIISA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
944.0
MW (Da)
1.57
ALogP
11
HBA
11
HBD
338.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.3
IC50 1 meas. best 6.89
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 5 CHEMBL4608 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 5 | Kd | = | 5.012 | nM | 8.3 | Antagonist activity at human melanocortin 5 receptor expressed in HEK293 cells | 18412316 |
| Melanocortin receptor 3 | EC50 | = | 50.0 | nM | 7.3 | Agonist activity at human melanocortin 3 receptor expressed in HEK293 cells asse... | 18412316 |
| Melanocortin receptor 5 | IC50 | = | 130.0 | nM | 6.89 | Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 5 recepto... | 18412316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18412316 | 10.1021/jm701181n | Melanocortin receptor 5 | 4 |
| 18412316 | 10.1021/jm701181n | Melanocortin receptor 3 | 3 |
| 18412316 | 10.1021/jm701181n | Melanocyte-stimulating hormone receptor | 3 |
| 18412316 | 10.1021/jm701181n | Melanocortin receptor 4 | 3 |
Data from ChEMBL 36 via Core Engine