OCTANOIC ACID
ID: CHEMBL324846
Name: OCTANOIC ACID
Max Phase:
Phase 2
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Molecular Formula: C8H16O2
Molecular Weight: 144.21
Molecule Type: Small molecule
Synonyms and Trade Names:
ACIDE OCTANOIQUE
ACIDO OCTANOICO
CAPRYLIC ACID
EDENOR C 8-98-100
FEMA NO. 2799
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL324846
5
Showing 1-5
out of 8 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Myelodysplastic Syndromes
|
myelodysplastic syndrome
| 2 | |||
| 2. |
Sarcoma, Myeloid
|
Granulocytic Sarcoma
| 2 | |||
| 3. |
Small Cell Lung Carcinoma
|
small cell lung carcinoma
| 1 | |||
| 4. |
Leukemia, Myeloid, Acute
|
acute myeloid leukemia
| 1 | |||
| 5. |
Carcinoma, Non-Small-Cell Lung
|
non-small cell lung carcinoma
| 1 |
Showing 1-5
out of 8 records
Compounds similar to CHEMBL324846
Compounds with at least 85% similarity.
1
2
3
4
1 - 4 out of 30
Bioactivity Summary
Total
70
Activity
MIC
mortality
Potency
Inhibition
IC50
Ki
EC50
Emax
Log 1/I50
LogD
LogP
deltaA
pKa
Assay Summary
Total
67
F - Functional
B - Binding
P - Physicochemical
A - ADME
Target Summary
Total
36
N/A
Enzyme
Transporter
Membrane receptor
Other nuclear protein
Structural protein
Transcription factor
Unclassified protein
Histogram Settings
|
Total
15
Journal:
J Med Chem
N/A
J Nat Prod
J Agric Food Chem
J Pharmacol Exp Ther
Annu Rev Pharmacol Toxicol
Life Sci
Biochim Biophys Acta
Bioorg Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with OCTANOIC ACID (CHEMBL324846). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not OCTANOIC ACID (CHEMBL324846) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | empty | both | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
144.21
Molecular Weight (Monoisotopic):
144.1150
AlogP:
2.43
#Rotatable Bonds:
6
Polar Surface Area:
37.30
Molecular Species:
ACID
HBA:
1
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
2
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
5.19
CX Basic pKa:
--
CX LogP:
2.70
CX LogD:
0.51
Aromatic Rings:
0
Heavy Atoms:
10
QED Weighted:
0.58
Np Likeness Score:
0.69
UniChem Connectivity Layer Cross References for
CHEMBL324846
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL324846 | ||||
| DB04519 | ||||
| OCA | ||||
| 4585 | ||||
| C06423 |
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