CHEMBL1230989


ID: CHEMBL1230989
Name: Undefined
Max Phase:
Preclinical Learn more
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
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Parent:

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Alternative Forms:

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1
1 out of 1
Compounds similar to CHEMBL1230989
Compounds with at least 85% similarity.



Similarity: 100.00
1

Similarity: 86.21
2
1 - 2 out of 2
Showing data from CHEMBL1230989 and its 1 alternative forms.
Bioactivity Summary
Ratio Inhibition Ki IC50 Activity Inhibiti... pKa
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
B - Binding P - Phys...
Total
44
B - Binding
P - Physicochemical
Showing data from CHEMBL1230989 and its 1 alternative forms.
Target Summary
Enzyme Other cy... N/A Unclassi...
Total
17
Enzyme
Other cytosolic protein
N/A
Unclassified protein
Histogram Settings


0.33 0.67 1 1.33 1.67 2 1986 1987 1988 1989 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 23... Year→
|
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

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveboth6
CHEMBL2725Beta-lactamaseinactiveinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyemptyinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyemptyboth6
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 SetPriorityAlerts
Glaxo8
Alert ID: 79225681 Alert Name: I15 Di and Triphosphates
1
1 out of 1
BMS7
Alert ID: 81098207 Alert Name: gte_2_free_phos
1
Alert ID: 81229642 Alert Name: phosphorous_nitrogen_bond
2
1 - 2 out of 2
Dundee4
Alert ID: 80648230 Alert Name: phosphor
1
1 out of 1
MLSMR3
Alert ID: 83481506 Alert Name: Phosphoric acid
1
Alert ID: 83496172 Alert Name: Phosphoric ester
2
Alert ID: 83508209 Alert Name: di/triphosphate
3
1 - 3 out of 3
UniChem Connectivity Layer Cross References for CHEMBL1230989

Columns Legend:

  • S: stereochemical difference.
  • I: isotopic difference.
  • P: protonation differences identified.


ChEMBL
DrugBank
PDBe (Protein Data Bank Europe)
MatchIdentical ComponentSIP
CHEMBL1230989
DB04395
ANP
A0P
ANK
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