Compound Detail
CHEMBL4459185
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C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCc2ccc(-c3ccccc3)cc2)=C1O
Basic Information
| ChEMBL ID | CHEMBL4459185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFMPMCPHPGDCGL-ZVBLBKCWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
7.00
ALogP
4
HBA
1
HBD
54.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxoacyl-[acyl-carrier-protein] synthase 2 CHEMBL5341 | Kd | 4.48 | 4.465 | 33000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxoacyl-[acyl-carrier-protein] synthase 2 | Kd | = | 33000.0 | nM | 4.48 | Binding affinity to Staphylococcus aureus FabF C165Q mutant expressed in Escheri... | 27187871 |
| 3-oxoacyl-[acyl-carrier-protein] synthase 2 | Kd | = | 35200.0 | nM | 4.45 | Binding affinity to Staphylococcus aureus wild type FabF expressed in Escherichi... | 27187871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27187871 | 10.1021/acs.jmedchem.6b00236 | Staphylococcus aureus | 3 |
| 27187871 | 10.1021/acs.jmedchem.6b00236 | 3-oxoacyl-[acyl-carrier-protein] synthase 2 | 2 |
| 27187871 | 10.1021/acs.jmedchem.6b00236 | Francisella tularensis | 1 |
| 27187871 | 10.1021/acs.jmedchem.6b00236 | Mycobacterium tuberculosis | 1 |
| 27187871 | 10.1021/acs.jmedchem.6b00236 | Burkholderia pseudomallei | 1 |
| 27187871 | 10.1021/acs.jmedchem.6b00236 | Yersinia pestis | 1 |
Data from ChEMBL 36 via Core Engine