Compound Detail
CHEMBL2403238
CABOTEGRAVIR 💊 Approved Drug
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💊 Approved Drug
C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
Basic Information
| ChEMBL ID | CHEMBL2403238 |
| Name | CABOTEGRAVIR |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | WCWSTNLSLKSJPK-LKFCYVNXSA-N |
| Therapeutic | ✓ Yes |
3
Targets
5
Activities
1
Assay Types
17
PK Parameters
20
Publications
9
Known Names
3
Indications
1
Mechanisms
Molecular Properties
405.4
MW (Da)
0.96
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2021 |
| 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 Virus Diseases
ATC Classification
J05AJ04
cabotegravir
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE
Activity Summary
IC50 5 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.7 | 9.295 | 0.2 | 2 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 9.3 | 8.41 | 0.5 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.32 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 0.34 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 6.2 | % | Macaca fascicularis |
| F | 8.0 | % | Canis lupus familiaris |
| Fu | 0.003 | - | Macaca fascicularis |
| Fu | 0.007 | - | Canis lupus familiaris |
| Fu | 0.001 | - | Rattus norvegicus |
| Fu | 0.004 | - | Homo sapiens |
| T1/2 | 3.667 | hr | Homo sapiens |
| T1/2 | 3.667 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 3.0 | hr | Macaca mulatta |
| T1/2 | 3.0 | hr | Canis lupus familiaris |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 4.0 | hr | Macaca fascicularis |
| T1/2 | 5.7 | hr | Canis lupus familiaris |
| T1/2 | 18.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 0.2 | nM | 9.7 | Antiviral activity against Human immunodeficiency virus 1 Ba-L infected human PB... | 23845180 |
| Human immunodeficiency virus | IC50 | = | 0.5 | nM | 9.3 | Antiviral activity against pseudo Human immunodeficiency virus infected in HEK29... | 23845180 |
| Human immunodeficiency virus 1 | IC50 | = | 1.3 | nM | 8.89 | Antiviral activity against Human immunodeficiency virus 1 3B infected in human M... | 23845180 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of HIV-1 integrase strand transfer activity using [3H]-DNA as substra... | 23845180 |
| Human immunodeficiency virus | IC50 | = | 30.0 | nM | 7.52 | Antiviral activity against pseudo Human immunodeficiency virus infected in HEK29... | 23845180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23845180 | 10.1021/jm400645w | ADMET | 5 |
| 23845180 | 10.1021/jm400645w | Plasma | 5 |
| 23845180 | 10.1021/jm400645w | Human immunodeficiency virus | 5 |
| 23845180 | 10.1021/jm400645w | Cynomolgus monkey | 4 |
| 23845180 | 10.1021/jm400645w | Canis familiaris | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 23845180 | 10.1021/jm400645w | Human immunodeficiency virus 1 | 3 |
| 23845180 | 10.1021/jm400645w | Hepatocyte | 2 |
| 23845180 | 10.1021/jm400645w | No relevant target | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 31972393 | 10.1016/j.ejmech.2020.112064 | Human immunodeficiency virus 1 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 23845180 | 10.1021/jm400645w | Human immunodeficiency virus type 1 integrase | 1 |
| 23845180 | 10.1021/jm400645w | Rattus norvegicus | 1 |
| 23845180 | 10.1021/jm400645w | MDCK | 1 |
Data from ChEMBL 36 via Core Engine