CHEMBL252124
ID: CHEMBL252124
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C19H17ClN2O5
Molecular Weight: 388.81
Molecule Type: Small molecule
Synonyms and Trade Names:
VER-50589
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 CHEMBL252124
Bioactivity Summary
Total
30
IC50
GI50
Inhibition
Kd
AUC
CL/F
Cmax
GI
IC50 relative
T1/2
Tmax
Vdss
k_off
kon
The table below displays ChEMBL targets which are predicted to interact with CHEMBL252124. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL252124 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 | active | active | active | 6 |
| CHEMBL5062 | Coagulation factor X | active | active | active | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | active | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
388.81
Molecular Weight (Monoisotopic):
388.0826
AlogP:
3.83
#Rotatable Bonds:
5
Polar Surface Area:
104.82
Molecular Species:
NEUTRAL
HBA:
6
HBD:
3
#RO5 Violations:
0
HBA (Lipinski):
7
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
7.17
CX Basic pKa:
--
CX LogP:
3.21
CX LogD:
2.76
Aromatic Rings:
3
Heavy Atoms:
27
QED Weighted:
0.61
Np Likeness Score:
-0.57
UniChem Connectivity Layer Cross References for
CHEMBL252124
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL252124 | ||||
| DB06964 | ||||
| 2GG | ||||
| ZINC000014974852 | ||||
| 31503793 |
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