ACETOACETIC ACID
ID: CHEMBL1230762
Name: ACETOACETIC ACID
Max Phase:
Unknown
Learn more
Molecular Formula: C4H6O3
Molecular Weight: 102.09
Molecule Type: Small molecule
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 CHEMBL1230762
Compounds similar to CHEMBL1230762
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Showing data from CHEMBL1230762 (ACETOACETIC ACID) and its 2 alternative forms.
Bioactivity Summary
Total
12
Inhibition
Activity
Delta Tm
EC50
Ki
Km
Showing data from CHEMBL1230762 (ACETOACETIC ACID) and its 2 alternative forms.
Showing data from CHEMBL1230762 (ACETOACETIC ACID) and its 2 alternative forms.
Target Summary
Total
8
Transporter
Enzyme
Epigenetic regulator
Membrane receptor
N/A
Histogram Settings
|
Total
6
Journal:
Biochem J
J Biol Chem
J Physiol
N/A
RSC Med Chem
The table below displays ChEMBL targets which are predicted to interact with ACETOACETIC ACID (CHEMBL1230762). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not ACETOACETIC ACID (CHEMBL1230762) 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 | inactive | inactive | 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:
102.09
Molecular Weight (Monoisotopic):
102.0317
AlogP:
0.05
#Rotatable Bonds:
2
Polar Surface Area:
54.37
Molecular Species:
ACID
HBA:
2
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
4.02
CX Basic pKa:
--
CX LogP:
0.00
CX LogD:
-3.15
Aromatic Rings:
0
Heavy Atoms:
7
QED Weighted:
0.50
Np Likeness Score:
0.90
UniChem Connectivity Layer Cross References for
CHEMBL1230762
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1230762 | ||||
| DB01762 | ||||
| AAE | ||||
| 4522 | ||||
| C00164 |
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource
Learn More
ChEMBL is a Global Core Biodata Resource