CHEMBL1230989
ID: CHEMBL1230989
Name: Undefined
Max Phase:
Preclinical
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Molecular Formula: C10H17N6O12P3
Molecular Weight: 506.20
Molecule Type: Small molecule
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL1230989
Compounds similar to CHEMBL1230989
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Showing data from CHEMBL1230989 and its 1 alternative forms.
Bioactivity Summary
Total
44
Ratio
Inhibition
Ki
IC50
Activity
Inhibition potency
pKa
Delta Tm
Inhibition potency T/II
Showing data from CHEMBL1230989 and its 1 alternative forms.
Assay Summary
Total
44
B - Binding
P - Physicochemical
Showing data from CHEMBL1230989 and its 1 alternative forms.
Target Summary
Total
17
Enzyme
Other cytosolic protein
N/A
Unclassified protein
Histogram Settings
|
Total
10
Journal:
J Med Chem
Bioorg Med Chem
Medchemcomm
Bioorg Med Chem Lett
Antimicrob Agents Chemother
The table below displays ChEMBL targets which are predicted to interact with CHEMBL1230989. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1230989 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 | both | 6 |
CHEMBL2725 | Beta-lactamase | inactive | inactive | both | 6 |
CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | both | 6 |
Molecular Weight:
506.20
Molecular Weight (Monoisotopic):
506.0117
AlogP:
-2.06
#Rotatable Bonds:
8
Polar Surface Area:
281.93
Molecular Species:
ACID
HBA:
13
HBD:
8
#RO5 Violations:
3
HBA (Lipinski):
18
HBD (Lipinski):
9
#RO5 Violations (Lipinski):
3
CX Acidic pKa:
0.34
CX Basic pKa:
4.92
CX LogP:
-5.96
CX LogD:
-12.58
Aromatic Rings:
2
Heavy Atoms:
31
QED Weighted:
0.18
Np Likeness Score:
1.24
Alert Set | Priority | Alerts |
---|---|---|
Glaxo | 8 | |
BMS | 7 | |
Dundee | 4 | |
MLSMR | 3 |
UniChem Connectivity Layer Cross References for
CHEMBL1230989
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
Match | Identical Component | S | I | P |
---|---|---|---|---|
CHEMBL1230989 | ||||
DB04395 | ||||
ANP | ||||
A0P | ||||
ANK |
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