Compound Detail
CHEMBL1229211
DOLUTEGRAVIR 💊 Approved Drug
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
💊 Approved Drug
C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Basic Information
| ChEMBL ID | CHEMBL1229211 |
| Name | DOLUTEGRAVIR |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | RHWKPHLQXYSBKR-BMIGLBTASA-N |
| Therapeutic | ✓ Yes |
14
Targets
61
Activities
3
Assay Types
8
PK Parameters
20
Publications
6
Known Names
8
Indications
Molecular Properties
419.4
MW (Da)
1.35
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2013 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Indications
Acquired Immunodeficiency Syndrome HIV Infections HIV Infections Infections Virus Diseases Weight Gain Amyotrophic Lateral Sclerosis Malaria
ATC Classification
J05AJ03
dolutegravir
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE
Activity Summary
EC50 34 meas. best 8.96
IC50 18 meas. best 9.3
Ki 9 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 9.3 | 8.0917 | 0.5 | 6 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.3 | 9.0 | 0.5 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.96 | 8.1858 | 1.1 | 12 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | EC50 | 8.82 | 8.5625 | 1.5 | 4 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 8.77 | 8.215 | 1.7 | 2 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 8.68 | 8.35 | 2.1 | 5 |
| Human immunodeficiency virus type 2 integrase CHEMBL3463 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.57 | 7.38 | 2.7 | 3 |
| Unchecked CHEMBL612545 | EC50 | 8.49 | 8.0145 | 3.2 | 11 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 7.75 | 7.5933 | 18.0 | 3 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.15 | 7.03 | 71.0 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 6.66 | 6.66 | 217.0 | 1 |
| Solute carrier family 22 member 2 CHEMBL1743122 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Vesicular acetylcholine transporter CHEMBL2125 | Ki | 5.34 | 5.34 | 4523.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.66 | 4.66 | 22040.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.48 | 4.3133 | 33000.0 | 3 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.0032 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.0027 | mL.min-1.g-1 | Homo sapiens |
| F | 52.0 | % | Rattus norvegicus |
| F | 17.0 | % | Canis lupus familiaris |
| Fu | 0.007 | - | Homo sapiens |
| T1/2 | 71.0 | hr | Human immunodeficiency virus |
| T1/2 | 14.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine