Compound Detail
CHEMBL566665
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Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL566665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJUKBFDMOLVPQJ-CMDGGOBGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.48
ALogP
5
HBA
1
HBD
65.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] FabI CHEMBL1857 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI CHEMBL3994 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] FabI | IC50 | = | 2.4 | nM | 8.62 | Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption | 19682901 |
| Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI | IC50 | = | 14.0 | nM | 7.85 | Inhibition of Staphylococcus aureus FabI | 19682901 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19682901 | 10.1016/j.bmcl.2009.07.129 | No relevant target | 2 |
| 19682901 | 10.1016/j.bmcl.2009.07.129 | Staphylococcus aureus | 2 |
| 19682901 | 10.1016/j.bmcl.2009.07.129 | Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI | 1 |
| 19682901 | 10.1016/j.bmcl.2009.07.129 | Escherichia coli | 1 |
| 19682901 | 10.1016/j.bmcl.2009.07.129 | Enoyl-[acyl-carrier-protein] reductase [NADH] FabI | 1 |
Data from ChEMBL 36 via Core Engine