Compound Detail
CHEMBL324846
OCTANOIC ACID 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL324846 |
| Name | OCTANOIC ACID |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | WWZKQHOCKIZLMA-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
11
Known Names
9
Indications
Molecular Properties
144.2
MW (Da)
2.43
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Myelodysplastic Syndromes Bile Duct Neoplasms Carcinoma, Non-Small-Cell Lung Cholangiocarcinoma Essential Tremor Gallbladder Neoplasms Leukemia, Myeloid, Acute Sarcoma, Myeloid Small Cell Lung Carcinoma
Activity Summary
Ki 4 meas. best 5.27
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 6 CHEMBL1641347 | Ki | 5.27 | 5.27 | 5410.0 | 1 |
| Organic anion transporter 3 CHEMBL1641348 | Ki | 5.07 | 5.07 | 8600.0 | 1 |
| G-protein coupled receptor 84 CHEMBL3714079 | Ki | 4.71 | 4.71 | 19600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 6 | Ki | = | 5410.0 | nM | 5.27 | TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT1-expressing S2 cells | 11669456 |
| Organic anion transporter 3 | Ki | = | 8600.0 | nM | 5.07 | TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT3-expressing S2 cells | 11669456 |
| G-protein coupled receptor 84 | Ki | = | 19600.0 | nM | 4.71 | Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell ... | 31721581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23121218 | 10.1021/jf3036885 | Meloidogyne incognita | 18 |
| 31721581 | 10.1021/acs.jmedchem.9b01339 | G-protein coupled receptor 84 | 5 |
| 20055406 | 10.1021/jf902575f | Bursaphelenchus xylophilus | 4 |
| 6802973 | 10.1021/jm00345a016 | No relevant target | 3 |
| 6802973 | 10.1021/jm00345a016 | Bacillus subtilis | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.1021/np50124a013 | Cutibacterium acnes | 1 |
| - | 10.1021/np50124a013 | Escherichia coli | 1 |
| - | 10.1021/np50124a013 | Staphylococcus aureus | 1 |
| - | 10.1021/np50124a013 | Klebsiella aerogenes | 1 |
| - | 10.1021/np50124a013 | Saccharomyces cerevisiae | 1 |
| - | 10.1021/np50124a013 | Cyberlindnera jadinii | 1 |
| - | 10.1021/np50124a013 | Proteus vulgaris | 1 |
| - | 10.1021/np50124a013 | Malassezia | 1 |
| - | 10.1021/np50124a013 | Penicillium chrysogenum | 1 |
| - | 10.1021/np50124a013 | Corynebacterium ammoniagenes | 1 |
| 20565070 | 10.1021/np1000945 | NON-PROTEIN TARGET | 1 |
| 10836148 | 10.1146/annurev.pharmtox.40.1.581 | UDP-glucuronosyltransferase 1A10 | 1 |
| - | 10.1021/np50124a013 | Bacillus subtilis | 1 |
Data from ChEMBL 36 via Core Engine