Compound Detail
CHEMBL4084136
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CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4084136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUMLYNRSGDYSCP-JPYDVTDNSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
908.8
MW (Da)
3.85
ALogP
6
HBA
8
HBD
221.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.6
EC50 1 meas. best 4.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 6.6 | 6.6 | 251.2 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 5.6 | 5.6 | 2511.9 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 251.19 | nM | 6.6 | Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibiti... | 28453292 |
| Melanocortin receptor 3 | Kd | = | 2511.89 | nM | 5.6 | Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as inhibiti... | 28453292 |
| Melanocortin receptor 5 | EC50 | = | 67000.0 | nM | 4.17 | Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction o... | 28453292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocortin receptor 3 | 2 |
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocortin receptor 4 | 2 |
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocyte-stimulating hormone receptor | 2 |
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine