CHEMBL1204537
ID: CHEMBL1204537
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C22H19NO3S
Molecular Weight: 377.47
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL1204537
Compounds similar to CHEMBL1204537
Compounds with at least 85% similarity.
1
2
3
1 - 3 out of 3
Showing data from CHEMBL1204537 and its 1 alternative forms.
Bioactivity Summary
Total
24
Inhibition
Activity
EC50
IC50
Showing data from CHEMBL1204537 and its 1 alternative forms.
Assay Summary
Total
24
F - Functional
B - Binding
A - ADME
Showing data from CHEMBL1204537 and its 1 alternative forms.
Target Summary
Total
4
N/A
Transporter
Unclassified protein
Histogram Settings
Total
4
Journal:
Nat Chem Biol
Eur J Med Chem
Bioorg Med Chem
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL1204537. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1204537 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 | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
377.47
Molecular Weight (Monoisotopic):
377.1086
AlogP:
4.20
#Rotatable Bonds:
4
Polar Surface Area:
59.30
Molecular Species:
ACID
HBA:
4
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
4
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
3.82
CX Basic pKa:
--
CX LogP:
3.86
CX LogD:
0.61
Aromatic Rings:
3
Heavy Atoms:
27
QED Weighted:
0.74
Np Likeness Score:
-0.05
UniChem Connectivity Layer Cross References for
CHEMBL1204537
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1204537 | ||||
| CHEMBL5499852 | ||||
| 42O | ||||
| ZINC000029047277 | ||||
| SCHEMBL16254485 |
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