Compound Detail
CHEMBL451059
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Basic Information
| ChEMBL ID | CHEMBL451059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKOISANXNBXJMG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
4.55
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL3640 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.95 | 6.95 | 112.4 | 1 |
| Beta-ketoacyl-ACP-synthase III CHEMBL4968 | IC50 | 6.47 | 6.47 | 341.1 | 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 | = | 8.47 | nM | 8.07 | Inhibition of Mycobacterium tuberculosis FabH | 18996691 |
| Unchecked | IC50 | = | 112.4 | nM | 6.95 | Inhibition of Escherichia coli FabH | 18996691 |
| Beta-ketoacyl-ACP-synthase III | IC50 | = | 341.1 | nM | 6.47 | Inhibition of Plasmodium falciparum FabH | 18996691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18996691 | 10.1016/j.bmcl.2008.10.097 | 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 |
Data from ChEMBL 36 via Core Engine