Compound Detail
CHEMBL3577991
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C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(CCc2ccccc2)NC(=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 | CHEMBL3577991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWTFBDOLYUCQEU-UZKRJQGBSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
991.2
MW (Da)
-0.83
ALogP
10
HBA
10
HBD
320.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.69
Kd 1 meas. best 8.2
Ki 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 8.2 | 8.2 | 6.3 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 4.69 | 4.69 | 20300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 6.31 | nM | 8.2 | Displacement of MTII from mouse MC4R expressed in HEK293 cells | 25898270 |
| Melanocortin receptor 4 | Ki | = | 6.3 | nM | 8.2 | Displacement of MTII from mouse MC4R expressed in HEK293 cells | 25898270 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 20300.0 | nM | 4.69 | Agonist activity at mouse MC1R expressed in HEK293 cells by cAMP functional bioa... | 25898270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25898270 | 10.1021/acs.jmedchem.5b00184 | Melanocortin receptor 4 | 2 |
| 25898270 | 10.1021/acs.jmedchem.5b00184 | Melanocyte-stimulating hormone receptor | 1 |
| 25898270 | 10.1021/acs.jmedchem.5b00184 | Melanocortin receptor 3 | 1 |
| 25898270 | 10.1021/acs.jmedchem.5b00184 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine