Compound Detail
CHEMBL107874
TRIDECANOATE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL107874 |
| Name | TRIDECANOATE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | SZHOJFHSIKHZHA-UHFFFAOYSA-N |
1
Targets
5
Activities
3
Assay Types
0
PK Parameters
8
Publications
3
Known Names
1
Indications
Molecular Properties
214.3
MW (Da)
4.38
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Rett Syndrome
Activity Summary
EC50 2 meas. best 5.77
IC50 2 meas.
Ki 1 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 84 CHEMBL3714079 | EC50 | 5.77 | 5.395 | 1700.0 | 2 |
| G-protein coupled receptor 84 CHEMBL3714079 | Ki | 5.71 | 5.71 | 1930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 84 | EC50 | = | 1700.0 | nM | 5.77 | Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-e... | 31721581 |
| G-protein coupled receptor 84 | Ki | = | 1930.0 | nM | 5.71 | Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell ... | 31721581 |
| G-protein coupled receptor 84 | EC50 | = | 9610.0 | nM | 5.02 | Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-e... | 31721581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31721581 | 10.1021/acs.jmedchem.9b01339 | G-protein coupled receptor 84 | 5 |
| 6802973 | 10.1021/jm00345a016 | No relevant target | 3 |
| 6802973 | 10.1021/jm00345a016 | Bacillus subtilis | 2 |
| 6887198 | 10.1021/jm00363a006 | Bacillus subtilis | 1 |
| 20565070 | 10.1021/np1000945 | NON-PROTEIN TARGET | 1 |
| 20055406 | 10.1021/jf902575f | Bursaphelenchus xylophilus | 1 |
| 37462318 | 10.1021/acs.jnatprod.3c00199 | A549 | 1 |
| 37462318 | 10.1021/acs.jnatprod.3c00199 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine