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CHEMBL1874590

Compound

Name and Classification

ID: CHEMBL1874590

Name: Undefined

Max Phase:

Preclinical Learn more

Molecular Formula: C29H40N6O11S

Molecular Weight: 680.74

Molecule Type: Small molecule

Synonyms and Trade Names:

VARDENAFIL (CHEMBL1520)

BAY-389456 BAY38-9456 Vardenafil VARDENAFIL VIVANZA

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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PubChem BioAssays CO-ADD Antimicrobial Screening

Alternative Forms

Alternative forms of compound CHEMBL1874590

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Parent:

CHEMBL1520

VARDENAFIL

Alternative Forms:

CHEMBL1874590

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CHEMBL2106480

VARDENAFIL DIHYDROCHLORIDE

CHEMBL1339

VARDENAFIL HYDROCHLORIDE

1 - 3 out of 3

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL1874590 and its parent (CHEMBL1520).

Bioactivity Summary

Total

177

IC50

AC50

Inhibition

Ratio IC50

Potency

Ratio

Ac50

CL_renal

Vdss

Activity

DILI_Concern

DILI_severity_class

F_fraction

Other

Include data from Alt. Forms

Showing data from CHEMBL1874590 and its parent (CHEMBL1520).

Assay Summary

Total

175

B - Binding

F - Functional

A - ADME

T - Toxicity

P - Physicochemical

Include data from Alt. Forms

Showing data from CHEMBL1874590 and its parent (CHEMBL1520).

Target Summary

Total

Enzyme

N/A

Membrane receptor

Ion channel

Transcription factor

Transporter

Unclassified protein

Auxiliary transport protein

Epigenetic regulator

Other cytosolic protein

Literature

No data available. (Documents related to CHEMBL1874590)

Items with no Year (2)

The table below displays ChEMBL targets which are predicted to interact with CHEMBL1874590. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1874590 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	active	active	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

VARDENAFIL (CHEMBL1520)

Molecular Weight:

488.61

Molecular Weight (Monoisotopic):

488.2206

AlogP:

2.07

#Rotatable Bonds:

Polar Surface Area:

112.90

Molecular Species:

NEUTRAL

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

11.75

CX Basic pKa:

6.21

CX LogP:

1.43

CX LogD:

1.40

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.52

Np Likeness Score:

-1.61

Structural Alerts

Alert Set	Priority	Alerts
BMS	7	Alert ID: 81104745 Alert Name: gte_3_COOH 1 1 out of 1
MLSMR	3	Alert ID: 82346158 Alert Name: Long aliphatic chain 1 Alert ID: 83054528 Alert Name: Hetero_hetero 2 1 - 2 out of 2