Compound Detail
CHEMBL4080138
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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)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4080138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AABIUXXJGLXQTM-MBEDZMRZSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
822.7
MW (Da)
0.90
ALogP
7
HBA
9
HBD
250.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.46
Kd 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Kd | 6.1 | 6.1 | 794.3 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Kd | 5.6 | 5.6 | 2511.9 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 350.0 | nM | 6.46 | Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction o... | 28453292 |
| Melanocortin receptor 4 | Kd | = | 794.33 | nM | 6.1 | 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 | = | 2900.0 | nM | 5.54 | 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 | 1 |
| 28453292 | 10.1021/acs.jmedchem.7b00301 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine