Compound Detail
CHEMBL4226192
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Basic Information
| ChEMBL ID | CHEMBL4226192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZFZTRCQJQJNNP-BQYQJAHWSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
220.2
MW (Da)
1.61
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PknB CHEMBL1908385 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Isocitrate lyase CHEMBL1667699 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
| Isocitrate lyase 1 CHEMBL4295587 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PknB | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Mycobacterium tuberculosis PknB (279 residues) expressed in Escher... | 29706526 |
| Isocitrate lyase 1 | IC50 | = | 30900.0 | nM | 4.51 | Inhibition of Mycobacterium tuberculosis ICL1 | 30108733 |
| Isocitrate lyase | IC50 | = | 30900.0 | nM | 4.51 | Inhibition of recombinant Mycobacterium tuberculosis ICL expressed in Escherichi... | 31401536 |
| Unchecked | IC50 | = | 30900.0 | nM | 4.51 | Inhibition of N-terminal His-tagged isocitrate lyase (unknown origin) expressed ... | 38128237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108733 | 10.1039/C7MD00456G | Isocitrate lyase 1 | 4 |
| 30630715 | 10.1016/j.bmcl.2019.01.001 | Mycobacterium tuberculosis | 3 |
| 29706526 | 10.1016/j.bmc.2018.04.045 | Serine/threonine-protein kinase PknB | 1 |
| 29706526 | 10.1016/j.bmc.2018.04.045 | Mycobacterium tuberculosis | 1 |
| 30630715 | 10.1016/j.bmcl.2019.01.001 | ADMET | 1 |
| 31401536 | 10.1016/j.ejmech.2019.111578 | Isocitrate lyase | 1 |
| 38128237 | 10.1016/j.ejmech.2023.116058 | Unchecked | 1 |
| 38128237 | 10.1016/j.ejmech.2023.116058 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine