Compound Detail
CHEMBL3951584
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CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCN)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3951584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBFOIBVCFAUHLZ-NXUCNJKMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
831.0
MW (Da)
-2.86
ALogP
11
HBA
12
HBD
343.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
EC50 1 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 9.92 | 9.92 | 0.1 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 0.12 | nM | 9.92 | cAMP Assay: Accumulation of intracellular cAMP was examined as a measure of the ... | - |
| Melanocyte-stimulating hormone receptor | Ki | = | 2.0 | nM | 8.7 | Competitive Inhibition Binding Assay: A competitive inhibition binding assay was... | - |
| Melanocortin receptor 4 | Ki | = | 10000.0 | nM | 5.0 | Competitive Inhibition Binding Assay: A competitive inhibition binding assay was... | - |
Data from ChEMBL 36 via Core Engine