CHEMBL178090
ID: CHEMBL178090
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C10H10N2O
Molecular Weight: 174.20
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL178090
Compounds similar to CHEMBL178090
Compounds with at least 85% similarity.
1
1 out of 1
Showing data from CHEMBL178090 and its 1 alternative forms.
Bioactivity Summary
Total
67
IC50
Ki
Inhibition
Activity
Ratio
Ratio IC50
Ratio Ki
T1/2
Percent Effect
Showing data from CHEMBL178090 and its 1 alternative forms.
Assay Summary
Total
65
A - ADME
B - Binding
F - Functional
Showing data from CHEMBL178090 and its 1 alternative forms.
Target Summary
Total
19
Enzyme
N/A
Unclassified protein
Histogram Settings
|
Total
8
Journal:
N/A
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL178090. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL178090 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 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
174.20
Molecular Weight (Monoisotopic):
174.0793
AlogP:
1.80
#Rotatable Bonds:
2
Polar Surface Area:
52.05
Molecular Species:
NEUTRAL
HBA:
3
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
7.85
CX LogP:
0.51
CX LogD:
-0.07
Aromatic Rings:
2
Heavy Atoms:
13
QED Weighted:
0.75
Np Likeness Score:
-1.05
UniChem Connectivity Layer Cross References for
CHEMBL178090
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL178090 | ||||
| DB07621 | ||||
| D3G | ||||
| 8754 | ||||
| 41804 |
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