CHEMBL505019
ID: CHEMBL505019
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C4H6N2S
Molecular Weight: 114.17
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL505019
Bioactivity Summary
Total
26
Activity
Activity_index
Potency
pKa
Ki
Stability
Target Summary
Total
11
Enzyme
Epigenetic regulator
N/A
Unclassified protein
Histogram Settings
|
Total
3
Journal:
Bioorg Med Chem
Eur J Med Chem
ACS Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with CHEMBL505019. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL505019 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 | empty | inactive | inactive | 6 |
Molecular Weight:
114.17
Molecular Weight (Monoisotopic):
114.0252
AlogP:
1.03
#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:
4.96
CX LogP:
0.62
CX LogD:
0.62
Aromatic Rings:
1
Heavy Atoms:
7
QED Weighted:
0.55
Np Likeness Score:
-2.20
UniChem Connectivity Layer Cross References for
CHEMBL505019
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL505019 | ||||
| 24T | ||||
| ZINC000005438431 | ||||
| 27677551 | ||||
| 534504 |
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