Compound Detail
CHEMBL3968105
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N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)Cc2ccccc2)CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3968105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYANSLUAUZKUFT-NGXVWMITSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
973.1
MW (Da)
-0.88
ALogP
10
HBA
13
HBD
353.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.4
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.69 | 6.69 | 205.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | Ki | = | 0.04 | nM | 10.4 | Competitive Inhibition Binding Assay: A competitive inhibition binding assay was... | - |
| Melanocortin receptor 4 | Ki | = | 205.0 | nM | 6.69 | Competitive Inhibition Binding Assay: A competitive inhibition binding assay was... | - |
Data from ChEMBL 36 via Core Engine