Compound Detail
CHEMBL4170160
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
CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL4170160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBBNRZYWKQOVEJ-NPSJJVBESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
915.1
MW (Da)
-1.19
ALogP
10
HBA
10
HBD
303.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.0
EC50 1 meas. best 6.72
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 3 CHEMBL4774 | Kd | 7.1 | 7.1 | 79.4 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 6.72 | 6.72 | 190.0 | 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 expressed in HEK293 cells assessed as reductio... | 30035543 |
| Melanocortin receptor 3 | Kd | = | 79.43 | nM | 7.1 | Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reductio... | 30035543 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 190.0 | nM | 6.72 | Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by ... | 30035543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Melanocortin receptor 5 | 2 |
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Melanocortin receptor 4 | 2 |
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Melanocortin receptor 3 | 2 |
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Melanocyte-stimulating hormone receptor | 1 |
| 30035543 | 10.1021/acs.jmedchem.8b00684 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine