Compound Detail
CHEMBL4529465
TBAJ-587 Phase I
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Phase I
COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1
Basic Information
| ChEMBL ID | CHEMBL4529465 |
| Name | TBAJ-587 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | JJEGOJPMKLRSPJ-POURPWNDSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
14
Publications
1
Known Names
1
Indications
Molecular Properties
614.5
MW (Da)
5.54
ALogP
8
HBA
1
HBD
86.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Tuberculosis
Activity Summary
IC50 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.89 | 4.89 | 13000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1720.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1700.0 | ng.hr.mL-1 | Mus musculus |
| CL | 48.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 48.0 | mL.min-1.kg-1 | Mus musculus |
| F | 48.0 | % | Mus musculus |
| F | 48.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human ERG | 30803745 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human ERG | 31810890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30803745 | 10.1016/j.bmc.2019.02.026 | ADMET | 7 |
| 31810890 | 10.1016/j.bmc.2019.115213 | ADMET | 7 |
| 30803745 | 10.1016/j.bmc.2019.02.026 | Mycobacterium tuberculosis | 3 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Mycobacterium tuberculosis | 3 |
| 30803745 | 10.1016/j.bmc.2019.02.026 | Vero | 1 |
| 30803745 | 10.1016/j.bmc.2019.02.026 | Cytochrome P450 3A4 | 1 |
| 30803745 | 10.1016/j.bmc.2019.02.026 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30803745 | 10.1016/j.bmc.2019.02.026 | No relevant target | 1 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31810890 | 10.1016/j.bmc.2019.115213 | Vero | 1 |
| 39191032 | 10.1016/j.ejmech.2024.116785 | Mycobacterium tuberculosis | 1 |
| 39191032 | 10.1016/j.ejmech.2024.116785 | Mycolicibacterium smegmatis | 1 |
| 39191032 | 10.1016/j.ejmech.2024.116785 | Mycobacterium tuberculosis variant bovis | 1 |
| 39191032 | 10.1016/j.ejmech.2024.116785 | Mycobacterium avium | 1 |
Data from ChEMBL 36 via Core Engine