ETRAVIRINE
ID: CHEMBL308954
Name: ETRAVIRINE
Max Phase:
Approved
Learn more
First Approval: 2008
Molecular Formula: C20H15BrN6O
Molecular Weight: 435.29
Molecule Type: Small molecule
Synonyms and Trade Names:
ETRAVIRINA
ETRAVIRINE
R-165335
R165335
TMC 125
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Scientific Literature
FDA Orange Book Drugs
British National Formulary (BNF)
SARS-CoV-2 Screening Data
United States Adopted Names (USAN)
WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs
Clinical Candidate Compounds
Fraunhofer Institute HDAC6 screening
European Medicines Agency (EMA)
EU-OPENSCREEN
Alternative forms of compound CHEMBL308954
5
Showing 1-5
out of 6 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
HIV Infections
|
HIV-1 infection
HIV infection
| 4 | |||
| 2. |
Virus Diseases
|
viral disease
| 4 | |||
| 3. |
HIV
|
HIV-1 infection
| 4 | |||
| 4. |
Friedreich Ataxia
|
Friedreich ataxia
| 2 | |||
| 5. |
Acquired Immunodeficiency Syndrome
|
AIDS
| 2 |
Showing 1-5
out of 6 records
5
Showing 1-1
out of 1 records
| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
Human immunodeficiency virus type 1 reverse transcriptase inhibitor
|
INHIBITOR
|
Human immunodeficiency virus type 1 reverse transcriptase
|
SINGLE PROTEIN
|
Human immunodeficiency virus 1
|
---
|
Showing 1-1
out of 1 records
Bioactivity Summary
Total
1546
EC50
IC50
Ratio EC50
Ratio CC50/EC50
CC50
Activity
Solubility
AC50
Inhibition
Ratio IC50
FC
Selectivity Index
EC95
T1/2
F
log(1/C)
AUC
CL
IC95
ID50
Other
Assay Summary
Total
1527
F - Functional
B - Binding
T - Toxicity
A - ADME
P - Physicochemical
Target Summary
Total
69
N/A
Enzyme
Membrane receptor
Transporter
Ion channel
Transcription factor
Auxiliary transport protein
Epigenetic regulator
Secreted protein
Histogram Settings
|
Total
158
Journal:
J Med Chem
Eur J Med Chem
Bioorg Med Chem
Bioorg Med Chem Lett
Antimicrob Agents Chemother
N/A
ACS Med Chem Lett
J Pharmacol Toxicol Methods
Medchemcomm
Drug Discov Today
Nat Commun
The table below displays ChEMBL targets which are predicted to interact with ETRAVIRINE (CHEMBL308954). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not ETRAVIRINE (CHEMBL308954) 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 | 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 |
Molecular Weight:
435.29
Molecular Weight (Monoisotopic):
434.0491
AlogP:
4.72
#Rotatable Bonds:
4
Polar Surface Area:
120.64
Molecular Species:
NEUTRAL
HBA:
7
HBD:
2
#RO5 Violations:
0
HBA (Lipinski):
7
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
10.99
CX Basic pKa:
3.49
CX LogP:
5.54
CX LogD:
5.54
Aromatic Rings:
3
Heavy Atoms:
28
QED Weighted:
0.61
Np Likeness Score:
-1.05
UniChem Connectivity Layer Cross References for
CHEMBL308954
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL308954 | ||||
| DB06414 | ||||
| 65B | ||||
| 12015430 | ||||
| 63589 |
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource
Learn More
ChEMBL is a Global Core Biodata Resource