Compound Detail
CHEMBL64
ISONIAZID 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL64 |
| Name | ISONIAZID |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | QRXWMOHMRWLFEY-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
15
Targets
70
Activities
3
Assay Types
30
PK Parameters
20
Publications
30
Known Names
12
Indications
1
Mechanisms
Molecular Properties
137.1
MW (Da)
-0.31
ALogP
3
HBA
2
HBD
68.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1952 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase inhibitor | INHIBITOR | Enoyl-[acyl-carrier-protein] reductase [NADH] | ✓ | ✓ |
Indications
HIV Infections Silicosis Tuberculosis Tuberculosis, Pulmonary Meningitis Acquired Immunodeficiency Syndrome Diabetic Foot Tuberculosis, Multidrug-Resistant Tuberculosis, Multidrug-Resistant Ulcer Melanoma Osteomyelitis
ATC Classification
J04AC01
isoniazid
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIMYCOBACTERIALS
J04AC51
isoniazid, combinations
Level 1: ANTIINFECTIVES FOR SYSTEMIC USE
Level 2: ANTIMYCOBACTERIALS
Drug Warnings
Black Box Warning
hepatotoxicity
Black Box Warning
gastrointestinal toxicity
Activity Summary
IC50 58 meas. best 7.4
Ki 9 meas. best 9.12
EC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | Ki | 9.12 | 8.46 | 0.8 | 2 |
| Dihydrofolate reductase CHEMBL6065 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 7.4 | 6.6433 | 40.0 | 27 |
| Mycobacterium tuberculosis CHEMBL360 | EC50 | 6.89 | 6.7867 | 130.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Mycobacterium tuberculosis variant bovis CHEMBL613086 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.41 | 4.942 | 3900.0 | 5 |
| Myeloperoxidase CHEMBL2439 | IC50 | 5.33 | 5.315 | 4700.0 | 2 |
| Mycolicibacterium smegmatis CHEMBL613088 | IC50 | 5.11 | 4.8325 | 7800.0 | 4 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | IC50 | 5.08 | 5.08 | 8290.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.64 | 4.64 | 22900.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 4.44 | 4.44 | 36000.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.4 | 4.4 | 39800.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | Ki | 4.25 | 4.25 | 56000.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 4.22 | 4.22 | 60000.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 22900.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 4550.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 18.22 | - | Cavia porcellus |
| AUC | 16640.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 55340.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 197090.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 684000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10520.0 | ng.hr.mL-1 | Mycobacterium tuberculosis |
| AUC | 19780.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 42240.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 42190.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 10350.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 38050.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 16340.0 | ng.hr.mL-1 | Homo sapiens |
| CL | 7.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 4.43 | ml/hr | Mus musculus |
| CL | 63.9 | ml/hr | Mus musculus |
| CL | 0.21 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.07 | L/hr | Homo sapiens |
| CL | 7.79 | L/hr | Homo sapiens |
| CL | 7.4 | L/hr | Homo sapiens |
| CL | 30.05 | L/hr | Homo sapiens |
| CL | 8.03 | L/hr | Homo sapiens |
| CL | 19.17 | L/hr | Homo sapiens |
| Cmax | 280005833.45 | nM | Mus musculus |
| Cmax | 32813.18 | nM | Homo sapiens |
| Cmax | 22312.96 | nM | Mus musculus |
| Cmax | 1.09 | ug/10^6 cells | Homo sapiens |
| Cmax | 1.31 | ug/10^6 cells | Homo sapiens |
| Cmax | 0.56 | ug | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885861 | Rattus norvegicus | 1398 |
| - | 10.6019/CHEMBL3885881 | Rattus norvegicus | 555 |
| 4851320 | 10.1002/jps.2600630804 | ADMET | 104 |
| 17438054 | 10.1128/aac.00086-07 | Mycobacterium tuberculosis | 37 |
| 33826327 | 10.1021/acs.jmedchem.0c01833 | Mycobacterium tuberculosis | 36 |
| 21980963 | 10.1515/dmdi.2011.016 | Homo sapiens | 30 |
| 20566771 | 10.1128/aac.00453-10 | Mycolicibacterium smegmatis | 28 |
| 18378710 | 10.1128/aac.01486-07 | Mycobacterium tuberculosis | 23 |
| 20516287 | 10.1128/aac.00287-10 | Mycobacterium tuberculosis | 21 |
| 22088956 | 10.1016/j.ejmech.2011.10.054 | Mycobacterium tuberculosis | 20 |
| 24967731 | 10.1021/jm500833f | Mycobacterium tuberculosis | 20 |
| 26280920 | 10.1016/j.ejmech.2015.07.039 | Mycobacterium tuberculosis | 20 |
| 24224794 | 10.1021/np400145u | Mycobacterium tuberculosis | 19 |
| 26900657 | 10.1016/j.ejmech.2016.02.008 | Mycobacterium tuberculosis | 18 |
| 29407978 | 10.1016/j.ejmech.2018.01.071 | Salmonella typhimurium | 18 |
| 16472241 | 10.2174/1570163043334794 | Hepatotoxicity | 18 |
| - | 10.1039/C5MD00178A | Mycobacterium tuberculosis | 17 |
| 20008778 | 10.1128/aac.00964-09 | Mycobacterium tuberculosis | 16 |
| 10879539 | 10.1038/35016103 | Mycobacterium tuberculosis | 16 |
| 17132069 | 10.1371/journal.pmed.0030466 | Mycobacterium tuberculosis | 16 |
Data from ChEMBL 36 via Core Engine