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CHEMBL290376

Compound

Name and Classification

ID: CHEMBL290376

Name: Undefined

Max Phase:

Preclinical Learn more

Molecular Formula: C21H33BN6O5

Molecular Weight: 460.34

Molecule Type: Small molecule

Synonyms and Trade Names:

DuP-714

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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Scientific Literature

Alternative Forms

Alternative forms of compound CHEMBL290376

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Parent:

CHEMBL290376

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Alternative Forms:

CHEMBL607008

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1 out of 1

Similar Compounds

Compounds similar to CHEMBL290376

Compounds with at least 85% similarity.

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CHEMBL1202108

Similarity: 100.00

CHEMBL607008

Similarity: 100.00

CHEMBL330306

Similarity: 100.00

1 - 3 out of 3

Activity Charts

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Showing data from CHEMBL290376 and its 1 alternative forms.

Bioactivity Summary

Total

Selectivity

IC50

Ratio

ID50

Include data from Alt. Forms

Showing data from CHEMBL290376 and its 1 alternative forms.

Assay Summary

Total

B - Binding

F - Functional

Include data from Alt. Forms

Showing data from CHEMBL290376 and its 1 alternative forms.

Target Summary

Total

Enzyme

N/A

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

Bioorg Med Chem Lett

J Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL290376. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL290376 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	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	inactive	inactive	6

Calculated Properties

Molecular Weight:

460.34

Molecular Weight (Monoisotopic):

460.2605

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: 81032184 Alert Name: boron_warhead 1 1 out of 1
Dundee	4	Alert ID: 79326442 Alert Name: Aliphatic long chain 1 Alert ID: 79783720 Alert Name: heavy metal 2 Alert ID: 79855083 Alert Name: imine 3 1 - 3 out of 4
MLSMR	3	Alert ID: 81379837 Alert Name: unacceptable atoms 1 Alert ID: 82137050 Alert Name: Long aliphatic chain 2 1 - 2 out of 2