CHEMBL306380
ID: CHEMBL306380
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C16H19N5
Molecular Weight: 281.36
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL306380
Bioactivity Summary
Total
317
Ki
Activity
Potency
IC50
Inhibition
EC50
AC50
GI50
Delta Tm
AbsAC1000_uM
AbsAC40_uM
CC50
LogD7.4
Ratio IC50
Solubility
TIME
Target Summary
Total
214
Enzyme
N/A
Unclassified protein
Transcription factor
Epigenetic regulator
Membrane receptor
Other cytosolic protein
Other nuclear protein
Secreted protein
Structural protein
Histogram Settings
|
Total
22
Journal:
J Med Chem
N/A
Bioorg Med Chem Lett
ACS Med Chem Lett
Eur J Med Chem
Biochem J
Bioorg Med Chem
Nat Chem Biol
Medchemcomm
RSC Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL306380. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL306380 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 | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
281.36
Molecular Weight (Monoisotopic):
281.1640
AlogP:
3.14
#Rotatable Bonds:
1
Polar Surface Area:
69.62
Molecular Species:
NEUTRAL
HBA:
5
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
5
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
--
CX Basic pKa:
3.71
CX LogP:
3.23
CX LogD:
3.23
Aromatic Rings:
3
Heavy Atoms:
21
QED Weighted:
0.74
Np Likeness Score:
-1.01
UniChem Connectivity Layer Cross References for
CHEMBL306380
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL46778 | ||||
| DB03559 | ||||
| CXF | ||||
| C11519 | ||||
| 17945 |
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