Compound Detail
CHEMBL3330226
MACOZINONE 🧪 Phase II
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🧪 Phase II
O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
Basic Information
| ChEMBL ID | CHEMBL3330226 |
| Name | MACOZINONE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | BJDZBXGJNBMCAV-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
30
PK Parameters
20
Publications
4
Known Names
1
Indications
1
Mechanisms
Molecular Properties
456.5
MW (Da)
4.29
ALogP
7
HBA
0
HBD
79.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase inhibitor | INHIBITOR | Decaprenylphosphoryl-beta-D-ribose oxidase | ✓ | ✓ |
Indications
Tuberculosis
Activity Summary
IC50 6 meas. best 8.0
Kd 1 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Decaprenylphosphoryl-beta-D-ribose oxidase CHEMBL3804751 | IC50 | 8.0 | 7.9733 | 10.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Decaprenylphosphoryl-beta-D-ribose oxidase CHEMBL3804751 | Kd | 5.78 | 5.78 | 1680.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.42 | 5.42 | 3770.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5478.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5478.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5478.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2475.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1657.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1543.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1604.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3117.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4725.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1595.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1595.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1542.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 912.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1657.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1657.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 366.74 | ng.hr.mL-1 | Mus musculus |
| AUC | 542.31 | ng.hr.mL-1 | Mus musculus |
| AUC | 1657.0 | ng.hr.mL-1 | Mus musculus |
| CL | 16.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 20.1 | mL.min-1.g-1 | Mus musculus |
| CL | 22.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 28.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 173.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 279.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 65.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2847.82 | nM | Mus musculus |
| Cmax | 2847.82 | nM | Mus musculus |
| Cmax | 2847.82 | nM | Mus musculus |
| Cmax | 3824.84 | nM | Mus musculus |
| Cmax | 1997.85 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Decaprenylphosphoryl-beta-D-ribose oxidase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL2... | 32898793 |
| Decaprenylphosphoryl-beta-D-ribose oxidase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Es... | 35450361 |
| Decaprenylphosphoryl-beta-D-ribose oxidase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant Mycobacterium tuberculosis DprE1 expressed in Escheric... | 38039794 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL2... | 30336450 |
| Decaprenylphosphoryl-beta-D-ribose oxidase | Kd | = | 1680.0 | nM | 5.78 | Binding affinity to Mycobacterium tuberculosis DprE1 assessed as dissociation co... | 38232131 |
| Cytochrome P450 2C19 | IC50 | = | 3770.0 | nM | 5.42 | Inhibition of CYP2C19 (unknown origin) | 31408806 |
Literature References
Data from ChEMBL 36 via Core Engine