Compound Detail
CHEMBL376488
BEDAQUILINE 💊 Approved Drug
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💊 Approved Drug
COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL376488 |
| Name | BEDAQUILINE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | QUIJNHUBAXPXFS-XLJNKUFUSA-N |
| Therapeutic | ✓ Yes |
7
Targets
31
Activities
3
Assay Types
30
PK Parameters
20
Publications
6
Known Names
8
Indications
Molecular Properties
555.5
MW (Da)
7.13
ALogP
4
HBA
1
HBD
45.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2012 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Indications
Tuberculosis Leprosy Tuberculosis, Multidrug-Resistant Tuberculosis, Multidrug-Resistant Tuberculosis, Pulmonary Lung Diseases Mycobacterium avium-intracellulare Infection Liver Diseases
ATC Classification
J04AK05
bedaquiline
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIMYCOBACTERIALS
Activity Summary
IC50 28 meas. best 9.0
Kd 2 meas. best 6.3
EC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycolicibacterium smegmatis CHEMBL613088 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Putative uncharacterized protein atpE CHEMBL1641346 | IC50 | 8.6 | 8.05 | 2.5 | 4 |
| Unchecked CHEMBL612545 | IC50 | 8.3 | 5.605 | 5.0 | 10 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 7.47 | 7.385 | 34.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.43 | 5.9611 | 370.0 | 9 |
| ATP synthase subunit c CHEMBL3308989 | Kd | 6.3 | 6.3 | 500.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.82 | 5.82 | 1500.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.36 | 5.36 | 4360.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3973.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 16050.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 64750.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 52000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 24000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 7900.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 20900.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 20900.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 17400.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6038.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2614.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 60551.68 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 21000.0 | ng.hr.mL-1 | Mus musculus |
| CL | 14.13 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 19.95 | mL.min-1.g-1 | Homo sapiens |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 7.3 | mL.min-1.g-1 | Mus musculus |
| CL | 7.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 7.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 7.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.003 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.007 | mL.min-1.kg-1 | Mus musculus |
| CL | 34.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 87.8 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 183.0 | mL.min-1.g-1 | Mus musculus |
| CL | 7.76 | mL.min-1.kg-1 | Mus musculus |
| CL | 8.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine