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VTP-27999

Compound

Name and Classification

ID: CHEMBL1276678

Name: VTP-27999

Max Phase:

Phase 1 Learn more

Molecular Formula: C26H41ClN4O5

Molecular Weight: 525.09

Molecule Type: Small molecule

Synonyms and Trade Names:

VTP-27999

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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

Alternative Forms

Alternative forms of compound CHEMBL1276678

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Parent:

CHEMBL1276678

VTP-27999

Alternative Forms:

CHEMBL2023125

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1 out of 1

Similar Compounds

Compounds similar to CHEMBL1276678

Compounds with at least 85% similarity.

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CHEMBL2023125

Similarity: 100.00

1 out of 1

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL1276678 (VTP-27999) and its 1 alternative forms.

Bioactivity Summary

Total

Inhibition

IC50

Activity

AUC

T1/2

Vdss

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Showing data from CHEMBL1276678 (VTP-27999) and its 1 alternative forms.

Assay Summary

Total

A - ADME

B - Binding

F - Functional

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL1276678 (VTP-27999) and its 1 alternative forms.

Target Summary

Total

N/A

Enzyme

Epigenetic regulator

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

N/A

J Med Chem

ACS Med Chem Lett

Bioorg Med Chem Lett

Bioorg Med Chem

The table below displays ChEMBL targets which are predicted to interact with VTP-27999 (CHEMBL1276678). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not VTP-27999 (CHEMBL1276678) 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	active	active	active	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	inactive	6

Calculated Properties

Molecular Weight:

525.09

Molecular Weight (Monoisotopic):

524.2765

AlogP:

3.58

#Rotatable Bonds:

Polar Surface Area:

101.16

Molecular Species:

BASE

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

9.80

CX LogP:

2.36

CX LogD:

0.02

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.38

Np Likeness Score:

-0.84

Structural Alerts

Alert Set	Priority	Alerts
Dundee	4	Alert ID: 79413349 Alert Name: Aliphatic long chain 1 1 out of 1
MLSMR	3	Alert ID: 82276542 Alert Name: Long aliphatic chain 1 1 out of 1