Compound Detail
CHEMBL1688108
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CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CSCC(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@H](CCCNC(=N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1688108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPRUDGOHUWTPRM-KELWCDABSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
815.0
MW (Da)
-0.43
ALogP
9
HBA
10
HBD
286.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 6.79 | 6.79 | 164.0 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 6.47 | 6.47 | 335.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 6.19 | 6.19 | 650.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 164.0 | nM | 6.79 | Agonist activity at mouse melanocortin 1 receptor expressed in HEK293 cells afte... | 21306168 |
| Melanocortin receptor 5 | EC50 | = | 335.0 | nM | 6.47 | Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells afte... | 21306168 |
| Melanocortin receptor 4 | EC50 | = | 650.0 | nM | 6.19 | Agonist activity at mouse melanocortin 4 receptor expressed in HEK293 cells afte... | 21306168 |
| Melanocortin receptor 3 | EC50 | = | 7600.0 | nM | 5.12 | Agonist activity at mouse melanocortin 3 receptor expressed in HEK293 cells afte... | 21306168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21306168 | 10.1021/jm101425m | Melanocyte-stimulating hormone receptor | 1 |
| 21306168 | 10.1021/jm101425m | Melanocortin receptor 3 | 1 |
| 21306168 | 10.1021/jm101425m | Melanocortin receptor 4 | 1 |
| 21306168 | 10.1021/jm101425m | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine