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CHEMBL1523589

Compound

Name and Classification

ID: CHEMBL1523589

Name: Undefined

Max Phase:

Preclinical Learn more

Molecular Formula: C21H26N7Na4O17P3

Molecular Weight: 833.35

Molecule Type: Small molecule

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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PubChem BioAssays

Alternative Forms

Alternative forms of compound CHEMBL1523589

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Parent:

CHEMBL1623059

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Alternative Forms:

CHEMBL1523589

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1 out of 1

Activity Charts

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Showing data from CHEMBL1523589 and its parent (CHEMBL1623059).

Bioactivity Summary

Total

Potency

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Showing data from CHEMBL1523589 and its parent (CHEMBL1623059).

Assay Summary

Total

F - Functional

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Showing data from CHEMBL1523589 and its parent (CHEMBL1623059).

Target Summary

Total

N/A

Enzyme

Epigenetic regulator

Other nuclear protein

Structural protein

Unclassified protein

Literature

No data available. (Documents related to CHEMBL1523589)

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with CHEMBL1523589. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1523589 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	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	active	6

Calculated Properties

Calculated properties from parent

CHEMBL1623059

Molecular Weight:

745.42

Molecular Weight (Monoisotopic):

745.0911

AlogP:

-2.57

#Rotatable Bonds:

Polar Surface Area:

364.15

Molecular Species:

ACID

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

0.66

CX Basic pKa:

5.72

CX LogP:

-6.59

CX LogD:

-12.69

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.10

Np Likeness Score:

0.98

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 81098324 Alert Name: gte_2_free_phos 1 1 out of 1
Dundee	4	Alert ID: 80649497 Alert Name: phosphor 1 1 out of 1
MLSMR	3	Alert ID: 83496707 Alert Name: Phosphoric ester 1 1 out of 1