CHEMBL2401813
ID: CHEMBL2401813
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C23H22Cl2FN5O2
Molecular Weight: 490.37
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL2401813
Compounds similar to CHEMBL2401813
Compounds with at least 85% similarity.
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Showing data from CHEMBL2401813 and its 1 alternative forms.
Bioactivity Summary
Total
11
IC50
ERH
AUC
CL
Cmax
F
T1/2
Vdss
Showing data from CHEMBL2401813 and its 1 alternative forms.
Assay Summary
Total
11
A - ADME
B - Binding
F - Functional
Showing data from CHEMBL2401813 and its 1 alternative forms.
Total
1
Journal:
Bioorg Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with CHEMBL2401813. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL2401813 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 | active | active | active | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | both | 6 |
Molecular Weight:
490.37
Molecular Weight (Monoisotopic):
489.1135
AlogP:
5.78
#Rotatable Bonds:
5
Polar Surface Area:
91.13
Molecular Species:
BASE
HBA:
7
HBD:
2
#RO5 Violations:
1
HBA (Lipinski):
7
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
--
CX Basic pKa:
10.12
CX LogP:
3.73
CX LogD:
1.12
Aromatic Rings:
4
Heavy Atoms:
33
QED Weighted:
0.34
Np Likeness Score:
-0.65
UniChem Connectivity Layer Cross References for
CHEMBL2401813
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL2401834 | ||||
| CHEMBL2401813 | ||||
| CHEMBL2401814 | ||||
| 1RU | ||||
| ZINC000096273068 |
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