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CHEMBL483849

Compound

Name and Classification

ID: CHEMBL483849

Name: Undefined

Max Phase:

Preclinical Learn more

Molecular Formula: C9H15N4O8P

Molecular Weight: 338.21

Molecule Type: Small molecule

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature Sanger Institute Genomics of Drug Sensitivity in Cancer

Alternative Forms

Alternative forms of compound CHEMBL483849

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Parent:

CHEMBL483849

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Activity Charts

Bioactivity Summary

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Total

607

IC50

Activity

Inhibition

EC50

ED50

ID50

Assay Summary

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Total

606

F - Functional

B - Binding

A - ADME

Target Summary

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Total

575

N/A

Enzyme

Other cytosolic protein

Literature

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Total

Journal:

J Med Chem

J Biol Chem

ACS Med Chem Lett

Bioorg Med Chem

Eur J Med Chem

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with CHEMBL483849. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL483849 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	both	both	6
CHEMBL2725	Beta-lactamase	empty	both	both	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	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

338.21

Molecular Weight (Monoisotopic):

338.0628

AlogP:

-2.71

#Rotatable Bonds:

Polar Surface Area:

203.38

Molecular Species:

ACID

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

1.22

CX Basic pKa:

4.79

CX LogP:

-4.81

CX LogD:

-6.21

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.31

Np Likeness Score:

0.90

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 80643409 Alert Name: phosphor 1 1 out of 1
MLSMR	3	Alert ID: 83478538 Alert Name: Phosphoric acid 1 Alert ID: 83493531 Alert Name: Phosphoric ester 2 1 - 2 out of 2