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CHEMBL1235902

Compound

Name and Classification

ID: CHEMBL1235902

Name: Undefined

Max Phase:

Preclinical Learn more

Molecular Formula: C10H18N2Se

Molecular Weight: 245.23

Molecule Type: Small molecule

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature

Alternative Forms

Alternative forms of compound CHEMBL1235902

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Parent:

CHEMBL1235902

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Activity Charts

Bioactivity Summary

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Total

HepSE_Combined Scores

HepSE_bilirubinemia

HepSE_cholecystitis

HepSE_cholelithiasis

HepSE_cirrhosis

HepSE_elevated liver function tests

HepSE_hepatic failure

HepSE_hepatic necrosis

HepSE_hepatitis

HepSE_hepatomegaly

HepSE_jaundice

HepSE_liver disease

HepSE_liver fatty

HepSE_liver function tests abnormal

Assay Summary

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A - ADME

Target Summary

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N/A

Literature

Total

Journal:

PLoS Comput Biol

The table below displays ChEMBL targets which are predicted to interact with CHEMBL1235902. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1235902 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	inactive	6
CHEMBL2725	Beta-lactamase	empty	both	both	6
CHEMBL5062	Coagulation factor X	empty	empty	empty	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	inactive	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	empty	inactive	inactive	6

Calculated Properties

Molecular Weight:

245.23

Molecular Weight (Monoisotopic):

246.0635

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 81041240 Alert Name: contains_metal 1 Alert ID: 81048525 Alert Name: crown_ether 2 1 - 2 out of 2
Dundee	4	Alert ID: 79786275 Alert Name: heavy metal 1 1 out of 1
MLSMR	3	Alert ID: 81389881 Alert Name: unacceptable atoms 1 1 out of 1