Compound Detail
CHEMBL3422429
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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3422429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REKSTTUGBVDPCU-SSNHPIBPSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
877.8
MW (Da)
2.72
ALogP
7
HBA
9
HBD
237.2
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 5.08
Kd 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL3719 | Kd | 7.1 | 7.1 | 79.4 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 4.62 | 4.62 | 23700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Kd | = | 79.43 | nM | 7.1 | Antagonist activity at mouse melanocortin-4 receptor transfected in HEK293 cells... | 25699138 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 8300.0 | nM | 5.08 | Agonist activity at mouse melanocortin-1 receptor transfected in HEK293 cells af... | 25699138 |
| Melanocortin receptor 5 | EC50 | = | 23700.0 | nM | 4.62 | Agonist activity at mouse melanocortin-5 receptor transfected in HEK293 cells af... | 25699138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25699138 | 10.1021/ml500340z | Melanocortin receptor 3 | 2 |
| 25699138 | 10.1021/ml500340z | Melanocortin receptor 4 | 2 |
| 25699138 | 10.1021/ml500340z | Melanocortin receptor 5 | 1 |
| 25699138 | 10.1021/ml500340z | Melanocyte-stimulating hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine