Compound Detail
CHEMBL3989866
BICTEGRAVIR 💊 Approved Drug
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💊 Approved Drug
O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL3989866 |
| Name | BICTEGRAVIR |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | SOLUWJRYJLAZCX-LYOVBCGYSA-N |
| Therapeutic | ✓ Yes |
5
Targets
8
Activities
2
Assay Types
4
PK Parameters
9
Publications
3
Known Names
2
Indications
1
Mechanisms
Molecular Properties
449.4
MW (Da)
1.63
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2018 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase inhibitor | INHIBITOR | Human immunodeficiency virus type 1 integrase | ✓ | ✓ |
Indications
HIV Infections HIV Infections
Activity Summary
IC50 5 meas. best 8.62
EC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.0 | 8.86 | 1.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.62 | 7.465 | 2.4 | 2 |
| Integrase CHEMBL4296304 | EC50 | 8.51 | 8.51 | 3.1 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Solute carrier family 22 member 2 CHEMBL1743122 | IC50 | 6.31 | 6.31 | 487.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 50.0 | % | Rattus norvegicus |
| F | 28.0 | % | Canis lupus familiaris |
| Fu | 0.003 | - | Homo sapiens |
| T1/2 | 19.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.0 | nM | 9.0 | Antiviral activity against HIV1 3B | 31972393 |
| Human immunodeficiency virus 1 | EC50 | = | 1.9 | nM | 8.72 | Antiviral activity against HIV1 infected in human MT4 cells assessed as inhibiti... | 34213340 |
| Unchecked | IC50 | = | 2.4 | nM | 8.62 | Inhibition of HIV integrase strand transfer activity | 37393791 |
| Integrase | EC50 | = | 3.1 | nM | 8.51 | Inhibition of HIV-1 integrase G140S/Q148K double mutant | 34425310 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 7.5 | nM | 8.12 | Inhibition of HIV integrase strand transfer activity | 31324562 |
| Solute carrier family 22 member 2 | IC50 | = | 487.0 | nM | 6.31 | Inhibition Assay: The dose dependent inhibition of OCT2 mediated uptake of a mod... | - |
| Unchecked | IC50 | = | 487.0 | nM | 6.31 | Inhibition Assay: The dose dependent inhibition of OCT2 mediated uptake of a mod... | - |
| Solute carrier family 22 member 2 | IC50 | = | 487.0 | nM | 6.31 | OCT2 Inhibition Assay: The dose dependent inhibition of OCT2 mediated uptake of ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34213340 | 10.1021/acs.jmedchem.1c00790 | ADMET | 4 |
| 34425310 | 10.1016/j.ejmech.2021.113787 | Human immunodeficiency virus type 1 integrase | 3 |
| 34425310 | 10.1016/j.ejmech.2021.113787 | Integrase | 2 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Human immunodeficiency virus 1 | 2 |
| 31324562 | 10.1016/j.bmc.2019.07.011 | Human immunodeficiency virus type 1 integrase | 1 |
| 31972393 | 10.1016/j.ejmech.2020.112064 | Human immunodeficiency virus 1 | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | No relevant target | 1 |
| 37393791 | 10.1016/j.ejmech.2023.115586 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine