INDOLE-3-ACETIC ACID
ID: CHEMBL82411
Name: INDOLE-3-ACETIC ACID
Max Phase:
Preclinical
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Molecular Formula: C10H9NO2
Molecular Weight: 175.19
Molecule Type: Small molecule
Synonyms and Trade Names:
Indole-3-Acetic Acid
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL82411
Bioactivity Summary
Total
61
Activity
IC50
Inhibition
GI
IZ
MIC
Ratio
EC50
LogP
LogP app
Rate constant (k)
Surviving fraction
log K
logKA
Assay Summary
Total
61
F - Functional
B - Binding
A - ADME
P - Physicochemical
Histogram Settings
|
Total
23
Journal:
J Med Chem
J Nat Prod
Bioorg Med Chem Lett
Bioorg Med Chem
J Agric Food Chem
J Pestic Sci
Eur J Med Chem
Biosci Biotechnol Biochem
Medchemcomm
The table below displays ChEMBL targets which are predicted to interact with INDOLE-3-ACETIC ACID (CHEMBL82411). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not INDOLE-3-ACETIC ACID (CHEMBL82411) 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 | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
175.19
Molecular Weight (Monoisotopic):
175.0633
AlogP:
1.79
#Rotatable Bonds:
2
Polar Surface Area:
53.09
Molecular Species:
ACID
HBA:
1
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
4.66
CX Basic pKa:
--
CX LogP:
1.71
CX LogD:
-0.96
Aromatic Rings:
2
Heavy Atoms:
13
QED Weighted:
0.73
Np Likeness Score:
-0.11
UniChem Connectivity Layer Cross References for
CHEMBL82411
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL82411 | ||||
| DB07950 | ||||
| IAC | ||||
| C00954 | ||||
| 16411 |
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