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CHEMBL201945

Compound

Name and Classification

ID: CHEMBL201945

Name: Undefined

Max Phase:

Preclinical Learn more

Molecular Formula: C27H35N3O2

Molecular Weight: 433.60

Molecule Type: Small molecule

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature SARS-CoV-2 Screening Data Fraunhofer Institute HDAC6 screening

Alternative Forms

Alternative forms of compound CHEMBL201945

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Parent:

CHEMBL201945

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Alternative Forms:

CHEMBL5305935

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1 out of 1

Similar Compounds

Compounds similar to CHEMBL201945

Compounds with at least 85% similarity.

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CHEMBL5305935

Similarity: 100.00

1 out of 1

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL201945 and its 1 alternative forms.

Bioactivity Summary

Total

Inhibition

Activity

IC50

EC50

IC50 relative

pKb

Include data from Alt. Forms

Showing data from CHEMBL201945 and its 1 alternative forms.

Assay Summary

Total

F - Functional

B - Binding

A - ADME

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL201945 and its 1 alternative forms.

Target Summary

Total

Membrane receptor

N/A

Enzyme

Epigenetic regulator

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

N/A

J Med Chem

Bioorg Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL201945. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL201945 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	inactive	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

433.60

Molecular Weight (Monoisotopic):

433.2729

AlogP:

3.68

#Rotatable Bonds:

Polar Surface Area:

44.81

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

8.87

CX LogP:

2.87

CX LogD:

0.80

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.68

Np Likeness Score:

-0.79

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 79365371 Alert Name: Aliphatic long chain 1 1 out of 1
MLSMR	3	Alert ID: 82203061 Alert Name: Long aliphatic chain 1 1 out of 1