Compound Detail
CHEMBL4071063
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CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4071063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXZLRHPUSCOQNJ-YIPNQBBMSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
847.8
MW (Da)
0.26
ALogP
8
HBA
11
HBD
283.3
PSA (Ų)
0.03
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.25
IC50 2 meas. best 7.03
Kd 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Kd | 6.6 | 6.6 | 251.2 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | IC50 | 6.01 | 6.01 | 965.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 56.0 | nM | 7.25 | Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction o... | 28453292 |
| Melanocortin receptor 4 | IC50 | = | 93.0 | nM | 7.03 | Displacement of [125I]-NDP-MSH from mouse MC4R expressed in HEK293 cells after 1... | 28453292 |
| Melanocortin receptor 3 | EC50 | = | 160.0 | nM | 6.8 | Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction o... | 28453292 |
| Melanocortin receptor 5 | EC50 | = | 210.0 | nM | 6.68 | Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction o... | 28453292 |
| 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 | IC50 | = | 965.0 | nM | 6.01 | Displacement of [125I]-NDP-MSH from mouse MC3R expressed in HEK293 cells after 1... | 28453292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocortin receptor 4 | 4 |
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocortin receptor 3 | 3 |
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocyte-stimulating hormone receptor | 1 |
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine