AMINOTHIAZOLE
ID: CHEMBL344760
Name: AMINOTHIAZOLE
Max Phase:
Phase 2
Learn more
Molecular Formula: C3H4N2S
Molecular Weight: 100.15
Molecule Type: Small molecule
Synonyms and Trade Names:
AMINOTHIAZOL
Aminothiazole
AMINOTHIAZOLE
AMINOTIAZOL
NSC-1900
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 CHEMBL344760
Bioactivity Summary
Total
63
Activity
Inhibition
Potency
Activity_index
IC50
Ki
Relaxation
Stability
pD2
Assay Summary
Total
61
F - Functional
B - Binding
P - Physicochemical
A - ADME
T - Toxicity
Target Summary
Total
25
Enzyme
N/A
Transporter
Epigenetic regulator
Membrane receptor
Histogram Settings
|
Total
16
Journal:
N/A
Bioorg Med Chem Lett
Bioorg Med Chem
J Med Chem
Medchemcomm
Mol Pharmacol
ACS Med Chem Lett
iScience
The table below displays ChEMBL targets which are predicted to interact with AMINOTHIAZOLE (CHEMBL344760). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not AMINOTHIAZOLE (CHEMBL344760) 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:
100.15
Molecular Weight (Monoisotopic):
100.0095
AlogP:
0.73
#Rotatable Bonds:
0
Polar Surface Area:
38.91
Molecular Species:
NEUTRAL
HBA:
3
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
2
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
5.09
CX LogP:
0.49
CX LogD:
0.49
Aromatic Rings:
1
Heavy Atoms:
6
QED Weighted:
0.52
Np Likeness Score:
-1.79
UniChem Connectivity Layer Cross References for
CHEMBL344760
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL344760 | ||||
| AMT | ||||
| 40782 | ||||
| ZINC000008579603 | ||||
| 27677553 |
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource
Learn More
ChEMBL is a Global Core Biodata Resource