Compound Detail
CHEMBL253364
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N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL253364 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VFKSOTPIQWLTBE-DIEXDCLBSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
933.1
MW (Da)
-0.35
ALogP
10
HBA
13
HBD
350.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 10.6
Ki 1 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 3 CHEMBL4644 | Kd | 10.6 | 10.6 | 0.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 8.23 | 8.23 | 5.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 3 | Kd | = | 0.02512 | nM | 10.6 | Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as ... | 18088090 |
| Melanocortin receptor 3 | Ki | = | 5.9 | nM | 8.23 | Displacement of [125I][Nle4,D-Phe7]alpha-MSH from human MC3 receptor expressed i... | 18088090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18088090 | 10.1021/jm070461w | Melanocortin receptor 3 | 2 |
Data from ChEMBL 36 via Core Engine