Compound Detail
CHEMBL4063911
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CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4063911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMBJSZYTIJFURY-BPXGVECKSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
784.7
MW (Da)
-0.02
ALogP
7
HBA
8
HBD
241.3
PSA (Ų)
0.04
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.15
IC50 2 meas. best 7.08
Kd 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | IC50 | 6.01 | 6.01 | 975.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 0.71 | nM | 9.15 | Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction o... | 28453292 |
| Melanocortin receptor 5 | EC50 | = | 17.0 | nM | 7.77 | Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction o... | 28453292 |
| Melanocortin receptor 3 | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction o... | 28453292 |
| Melanocortin receptor 4 | IC50 | = | 83.0 | nM | 7.08 | Displacement of [125I]-NDP-MSH from mouse MC4R expressed in HEK293 cells after 1... | 28453292 |
| Melanocortin receptor 4 | Kd | = | 100.0 | nM | 7.0 | Antagonist activity at mouse MC4R expressed in HEK293 cells assessed as inhibiti... | 28453292 |
| Melanocortin receptor 3 | IC50 | = | 975.0 | 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 | 6 |
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocortin receptor 3 | 4 |
| 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