CHEMBL2316217
ID: CHEMBL2316217
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C31H45F2N5O5
Molecular Weight: 605.73
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL2316217
Compounds similar to CHEMBL2316217
Compounds with at least 85% similarity.
1
1 out of 1
Bioactivity Summary
Total
16
Activity
CL
IC50
T/C
F
GI50
Inhibition
LogD
Papp
Ratio
Ratio IC50
permeability
Assay Summary
Total
16
A - ADME
F - Functional
B - Binding
P - Physicochemical
T - Toxicity
Total
2
Journal:
Bioorg Med Chem
J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL2316217. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL2316217 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 | inactive | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | active | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | active | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | active | 6 |
Molecular Weight:
605.73
Molecular Weight (Monoisotopic):
605.3389
AlogP:
2.23
#Rotatable Bonds:
9
Polar Surface Area:
112.24
Molecular Species:
BASE
HBA:
7
HBD:
3
#RO5 Violations:
1
HBA (Lipinski):
10
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
12.25
CX Basic pKa:
8.75
CX LogP:
0.99
CX LogD:
-1.10
Aromatic Rings:
1
Heavy Atoms:
43
QED Weighted:
0.40
Np Likeness Score:
-0.28
UniChem Connectivity Layer Cross References for
CHEMBL2316217
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL2316217 | ||||
| CHEMBL4518625 | ||||
| 1AQ | ||||
| ZINC000095597784 | ||||
| SCHEMBL1163171 |
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