CHEMBL257154
ID: CHEMBL257154
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C22H25N5O
Molecular Weight: 375.48
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL257154
Compounds similar to CHEMBL257154
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Showing data from CHEMBL257154 and its 1 alternative forms.
Bioactivity Summary
Total
34
IC50
Activity
Inhibition
Stability
Drug uptake
T1/2
AUC
CL
Cmax
F
Solubility
Tmax
Vd
Showing data from CHEMBL257154 and its 1 alternative forms.
Assay Summary
Total
34
A - ADME
B - Binding
F - Functional
P - Physicochemical
T - Toxicity
Showing data from CHEMBL257154 and its 1 alternative forms.
Histogram Settings
Total
3
Journal:
Bioorg Med Chem Lett
N/A
The table below displays ChEMBL targets which are predicted to interact with CHEMBL257154. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL257154 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 | empty | empty | both | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | active | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | active | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | both | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | inactive | 6 |
Molecular Weight:
375.48
Molecular Weight (Monoisotopic):
375.2059
AlogP:
3.96
#Rotatable Bonds:
4
Polar Surface Area:
93.60
Molecular Species:
ZWITTERION
HBA:
4
HBD:
3
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
5.80
CX Basic pKa:
10.06
CX LogP:
0.12
CX LogD:
-0.35
Aromatic Rings:
2
Heavy Atoms:
28
QED Weighted:
0.75
Np Likeness Score:
-0.37
UniChem Connectivity Layer Cross References for
CHEMBL257154
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL257154 | ||||
| KRJ | ||||
| ZINC000029046735 | ||||
| SCHEMBL3089789 | ||||
| 16800992 |
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