CHEMBL2179387
ID: CHEMBL2179387
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C16H17N3O4S
Molecular Weight: 347.40
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL2179387
Bioactivity Summary
Total
287
Delta TM
GI
GI50
IC50
Inhibition
Growth Rate
Delta Tm
Activity
TGI
MIC
T1/2
F
Kd
CL
Cmax
Drug uptake
EC50
IC50 relative
PPB
Tmax
Other
Histogram Settings
Total
23
Journal:
N/A
Eur J Med Chem
J Med Chem
Bioorg Med Chem
ACS Med Chem Lett
Bioorg Med Chem Lett
Cancer Res
RSC Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL2179387. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL2179387 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 | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | active | 6 |
Molecular Weight:
347.40
Molecular Weight (Monoisotopic):
347.0940
AlogP:
2.47
#Rotatable Bonds:
4
Polar Surface Area:
87.74
Molecular Species:
NEUTRAL
HBA:
4
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
7
HBD (Lipinski):
2
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
7.08
CX Basic pKa:
--
CX LogP:
1.41
CX LogD:
1.01
Aromatic Rings:
2
Heavy Atoms:
24
QED Weighted:
0.89
Np Likeness Score:
-1.42
UniChem Connectivity Layer Cross References for
CHEMBL2179387
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL2179382 | ||||
| 14X | ||||
| ZINC000095574527 | ||||
| 163504557 | ||||
| 66553125 |
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