Compound Detail
CHEMBL199976
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Basic Information
| ChEMBL ID | CHEMBL199976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJVVGKLFUOHZDC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
312.5
MW (Da)
6.02
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL3640 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
| 3-oxoacyl-[acyl-carrier-protein] synthase 3 CHEMBL1795135 | IC50 | 4.0 | 4.0 | 100000.0 | 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 | = | 65000.0 | nM | 4.19 | Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv | 16392800 |
| 3-oxoacyl-[acyl-carrier-protein] synthase 3 | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against FabH from Escherichia coli ANSI | 16392800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16392800 | 10.1021/jm050825p | Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III | 2 |
| 16392800 | 10.1021/jm050825p | Escherichia coli | 1 |
| 16392800 | 10.1021/jm050825p | Mycobacterium tuberculosis | 1 |
| 16392800 | 10.1021/jm050825p | 3-oxoacyl-[acyl-carrier-protein] synthase 1 | 1 |
| 16392800 | 10.1021/jm050825p | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | 1 |
| 16392800 | 10.1021/jm050825p | 3-oxoacyl-[acyl-carrier-protein] synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine