CHEMBL3786952
ID: CHEMBL3786952
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C17H14ClN3O3
Molecular Weight: 343.77
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL3786952
Bioactivity Summary
Total
43
IC50
Inhibition
FC
EC50
AUC
CL
Drug uptake
F
Kinetic_solubility
PPB
Vd
Assay Summary
Total
43
B - Binding
A - ADME
F - Functional
P - Physicochemical
Target Summary
Total
20
Epigenetic regulator
N/A
Ion channel
Transporter
Histogram Settings
Total
5
Journal:
J Med Chem
N/A
Bioorg Med Chem Lett
Eur J Med Chem
The table below displays ChEMBL targets which are predicted to interact with CHEMBL3786952. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL3786952 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 | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | inactive | inactive | 6 |
Molecular Weight:
343.77
Molecular Weight (Monoisotopic):
343.0724
AlogP:
3.51
#Rotatable Bonds:
5
Polar Surface Area:
77.24
Molecular Species:
ACID
HBA:
5
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
3.59
CX Basic pKa:
1.40
CX LogP:
3.87
CX LogD:
0.52
Aromatic Rings:
3
Heavy Atoms:
24
QED Weighted:
0.77
Np Likeness Score:
-1.47
UniChem Connectivity Layer Cross References for
CHEMBL3786952
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL303457 | ||||
| DB07961 | ||||
| IET | ||||
| ZINC000018430815 | ||||
| 15497450 |
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