Compound Detail
CHEMBL3974162
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CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3974162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSLQGTFNIJDQNS-AGJFGXBPSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
944.1
MW (Da)
-1.37
ALogP
10
HBA
13
HBD
353.6
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.4
EC50 2 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 9.68 | 9.68 | 0.2 | 2 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 8.4 | 8.4 | 4.0 | 2 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.34 | 6.34 | 455.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 0.21 | nM | 9.68 | cAMP Assay: Accumulation of intracellular cAMP was examined as a measure of the ... | - |
| Melanocyte-stimulating hormone receptor | EC50 | = | 0.21 | nM | 9.68 | cAMP Assay: Accumulation of intracellular cAMP was examined as a measure of the ... | - |
| Melanocyte-stimulating hormone receptor | Ki | = | 4.0 | nM | 8.4 | Competitive Inhibition Binding Assay: A competitive inhibition binding assay was... | - |
| Melanocyte-stimulating hormone receptor | Ki | = | 4.0 | nM | 8.4 | Competitive Inhibition Binding Assay: A competitive inhibition binding assay was... | - |
| Melanocortin receptor 4 | Ki | = | 455.0 | nM | 6.34 | Competitive Inhibition Binding Assay: A competitive inhibition binding assay was... | - |
| Melanocortin receptor 4 | Ki | = | 455.0 | nM | 6.34 | Competitive Inhibition Binding Assay: A competitive inhibition binding assay was... | - |
Data from ChEMBL 36 via Core Engine