E-DOXEPIN
ID: CHEMBL860
Name: E-DOXEPIN
Max Phase:
Preclinical
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Molecular Formula: C19H21NO
Molecular Weight: 279.38
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL860
Compounds similar to CHEMBL860
Compounds with at least 85% similarity.
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Showing data from CHEMBL860 (E-DOXEPIN) and its 1 alternative forms.
Bioactivity Summary
Total
129
Potency
AC50
Inhibition
Ac50
IC50
Activity
Ki
pKa
Inhibition index
PPB
T1/2
Showing data from CHEMBL860 (E-DOXEPIN) and its 1 alternative forms.
Assay Summary
Total
99
F - Functional
B - Binding
A - ADME
P - Physicochemical
Showing data from CHEMBL860 (E-DOXEPIN) and its 1 alternative forms.
Target Summary
Total
57
Enzyme
N/A
Membrane receptor
Unclassified protein
Epigenetic regulator
Ion channel
Transcription factor
Other cytosolic protein
Other nuclear protein
Structural protein
Histogram Settings
Total
11
Journal:
N/A
J Med Chem
Pharm Res
ACS Med Chem Lett
Bioorg Med Chem Lett
RSC Med Chem
iScience
The table below displays ChEMBL targets which are predicted to interact with E-DOXEPIN (CHEMBL860). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not E-DOXEPIN (CHEMBL860) 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 | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | inactive | inactive | 6 |
Molecular Weight:
279.38
Molecular Weight (Monoisotopic):
279.1623
AlogP:
3.96
#Rotatable Bonds:
3
Polar Surface Area:
12.47
Molecular Species:
BASE
HBA:
2
HBD:
0
#RO5 Violations:
0
HBA (Lipinski):
2
HBD (Lipinski):
0
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
9.76
CX LogP:
3.84
CX LogD:
1.51
Aromatic Rings:
2
Heavy Atoms:
21
QED Weighted:
0.84
Np Likeness Score:
-0.05
UniChem Connectivity Layer Cross References for
CHEMBL860
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL860 | ||||
| CHEMBL101740 | ||||
| CHEMBL1628227 | ||||
| DB14750 | ||||
| DB01142 |
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