Compound Detail
CHEMBL3137312
DASABUVIR 💊 Approved Drug
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💊 Approved Drug
COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3137312 |
| Name | DASABUVIR |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | NBRBXGKOEOGLOI-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
4
Targets
5
Activities
3
Assay Types
2
PK Parameters
12
Publications
2
Known Names
4
Indications
Molecular Properties
493.6
MW (Da)
4.02
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2014 |
| Availability | Discontinued |
| Chirality | Achiral |
Indications
Virus Diseases Hepatitis C Hepatitis C, Chronic Hepatitis B, Chronic
ATC Classification
J05AP09
dasabuvir
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIVIRALS FOR SYSTEMIC USE
Activity Summary
EC50 2 meas. best 8.74
IC50 2 meas. best 6.22
Ki 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RNA-directed RNA polymerase CHEMBL4296320 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Protein cereblon CHEMBL3763008 | Ki | 5.33 | 5.33 | 4710.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Protein cereblon CHEMBL3763008 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 70.0 | % | Homo sapiens |
| T1/2 | 5.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RNA-directed RNA polymerase | EC50 | = | 1.8 | nM | 8.74 | Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase | 31303998 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of HCV J4 genotype 1b recombinant His-tagged NS5B truncated at 21 C-t... | 27017550 |
| Protein cereblon | Ki | = | 4710.0 | nM | 5.33 | Binding affinity to human CRBN-thalidomide binding domain expressed in Escherich... | 33488967 |
| Hepatitis C virus | EC50 | = | 9100.0 | nM | 5.04 | Antiviral activity against HCV genotype 2a/2a J6/JFH1 model infected in Huh7.5 c... | 27017550 |
| Protein cereblon | IC50 | = | 15600.0 | nM | 4.81 | Binding affinity to human CRBN-thalidomide binding domain expressed in Escherich... | 33488967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30685524 | 10.1016/j.ejmech.2019.01.025 | ADMET | 5 |
| 27017550 | 10.1016/j.ejmech.2016.03.005 | Unchecked | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 33488967 | 10.1021/acsmedchemlett.0c00440 | Protein cereblon | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 27017550 | 10.1016/j.ejmech.2016.03.005 | Hepatitis C virus | 1 |
| - | 10.1101/2020.04.03.023846 | SARS-CoV-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
| 31303998 | 10.1039/C9MD00200F | RNA-directed RNA polymerase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 30685524 | 10.1016/j.ejmech.2019.01.025 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
Data from ChEMBL 36 via Core Engine