RALTEGRAVIR
ID: CHEMBL254316
Name: RALTEGRAVIR
Max Phase:
Approved
Learn more
First Approval: 2007
Molecular Formula: C20H21FN6O5
Molecular Weight: 444.42
Molecule Type: Small molecule
Synonyms and Trade Names:
MK-0518
RALTEGRAVIR
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
PubChem BioAssays
British National Formulary (BNF)
WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs
SARS-CoV-2 Screening Data
United States Adopted Names (USAN)
AstraZeneca DMPK/physicochemical
IMI-CARE SARS-CoV-2 Data
Clinical Candidate Compounds
Fraunhofer Institute HDAC6 screening
Alternative forms of compound CHEMBL254316
Alternative Forms:
1 - 3 out of 4
5
Showing 1-5
out of 12 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1. |
HIV Infections
|
HIV-1 infection
HIV infection
| 4 |
| |||||||||||
| 2. |
Autoimmune Diseases
|
immunodeficiency disease
| 4 | ||||||||||||
| 3. |
Infections
|
infection
| 3 | ||||||||||||
| 4. |
Acquired Immunodeficiency Syndrome
|
AIDS
| 3 | ||||||||||||
| 5. |
Liver Cirrhosis, Biliary
|
primary biliary cirrhosis
| 2 |
Showing 1-5
out of 12 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 integrase inhibitor
|
INHIBITOR
|
Human immunodeficiency virus type 1 integrase
|
SINGLE PROTEIN
|
Human immunodeficiency virus 1
|
---
|
Showing 1-1
out of 1 records
Compounds similar to CHEMBL254316
Compounds with at least 85% similarity.
1
2
3
4
1 out of 4
Showing data from CHEMBL254316 (RALTEGRAVIR) and its 4 alternative forms.
Bioactivity Summary
Total
888
Ratio EC50
IC50
FC
EC50
AUC
AC50
Activity
Ratio IC50
CC50
Cmax
Inhibition
T1/2
Drug uptake
Ratio CC50/EC50
Ratio
Tmax
Cmin
Cp
F
IC95
Other
Showing data from CHEMBL254316 (RALTEGRAVIR) and its 4 alternative forms.
Assay Summary
Total
850
F - Functional
A - ADME
B - Binding
T - Toxicity
P - Physicochemical
Showing data from CHEMBL254316 (RALTEGRAVIR) and its 4 alternative forms.
Target Summary
Total
81
N/A
Enzyme
Membrane receptor
Ion channel
Transporter
Transcription factor
Auxiliary transport protein
Epigenetic regulator
Histogram Settings
|
Total
105
Journal:
J Med Chem
Antimicrob Agents Chemother
Eur J Med Chem
Bioorg Med Chem Lett
Bioorg Med Chem
ACS Med Chem Lett
N/A
J Nat Prod
Drug Metab Dispos
Sci Rep
J Pharmacol Toxicol Methods
Drug Discov Today
Nat Commun
The table below displays ChEMBL targets which are predicted to interact with RALTEGRAVIR (CHEMBL254316). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not RALTEGRAVIR (CHEMBL254316) 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 | empty | both | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | active | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | inactive | inactive | 6 |
Molecular Weight:
444.42
Molecular Weight (Monoisotopic):
444.1557
AlogP:
0.91
#Rotatable Bonds:
6
Polar Surface Area:
152.24
Molecular Species:
NEUTRAL
HBA:
9
HBD:
3
#RO5 Violations:
0
HBA (Lipinski):
11
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
7.02
CX Basic pKa:
--
CX LogP:
-0.39
CX LogD:
-0.92
Aromatic Rings:
3
Heavy Atoms:
32
QED Weighted:
0.51
Np Likeness Score:
-1.08
UniChem Connectivity Layer Cross References for
CHEMBL254316
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL254316 | ||||
| CHEMBL1162988 | ||||
| CHEMBL4567874 | ||||
| DB06817 | ||||
| RLT |
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