Compound Detail
CHEMBL3577997
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C[C@@H]1NC(=O)C(CCN)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]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3577997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDMQXEOIBQUTEE-UZKRJQGBSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
963.1
MW (Da)
-0.75
ALogP
10
HBA
10
HBD
303.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.4
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 3.981 | nM | 8.4 | Displacement of MTII from mouse MC4R expressed in HEK293 cells | 25898270 |
| Melanocortin receptor 4 | Ki | = | 4.0 | nM | 8.4 | Displacement of MTII from mouse MC4R expressed in HEK293 cells | 25898270 |
| Melanocortin receptor 3 | Kd | = | 100.0 | nM | 7.0 | Displacement of MTII from mouse MC3R expressed in HEK293 cells | 25898270 |
| Melanocortin receptor 3 | Ki | = | 100.0 | nM | 7.0 | Displacement of MTII from mouse MC3R expressed in HEK293 cells | 25898270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25898270 | 10.1021/acs.jmedchem.5b00184 | Melanocortin receptor 3 | 2 |
| 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 5 | 1 |
Data from ChEMBL 36 via Core Engine