Compound Detail
CHEMBL462553
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL462553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOUHDIZYOCFQKG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
3.98
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL3640 | IC50 | 6.86 | 6.86 | 138.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.27 | 4.27 | 53700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III | IC50 | = | 138.1 | nM | 6.86 | Inhibition of Mycobacterium tuberculosis FabH | 18996691 |
| Unchecked | IC50 | = | 53700.0 | nM | 4.27 | Inhibition of Plasmodium falciparum KAS3 expressed in Escherichia coli assessed ... | 19191586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19191586 | 10.1021/jm8008103 | Plasmodium falciparum | 3 |
| 19191586 | 10.1021/jm8008103 | ADMET | 2 |
| 18996691 | 10.1016/j.bmcl.2008.10.097 | Unchecked | 2 |
| 19191586 | 10.1021/jm8008103 | Unchecked | 1 |
| 18996691 | 10.1016/j.bmcl.2008.10.097 | Beta-ketoacyl-ACP-synthase III | 1 |
| 18996691 | 10.1016/j.bmcl.2008.10.097 | Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III | 1 |
| 18996691 | 10.1016/j.bmcl.2008.10.097 | Escherichia coli | 1 |
| 18996691 | 10.1016/j.bmcl.2008.10.097 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine