Compound Detail
CHEMBL401578
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O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4oc5c(n4n3)CCCC5)C(=O)N12.[Na+]
Basic Information
| ChEMBL ID | CHEMBL401578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPWRPTZITOUBFZ-NCFGLPCCSA-M |
| Parent Compound | CHEMBL1207378 |
| Active Moiety | CHEMBL1207378 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
2.03
ALogP
6
HBA
1
HBD
88.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.4 | 7.82 | 4.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of TEM1 beta-lactamase | 18061461 |
| Unchecked | IC50 | = | 5.5 | nM | 8.26 | Inhibition of AmpC beta-lactamase | 18061461 |
| Unchecked | IC50 | = | 160.0 | nM | 6.8 | Inhibition of Imi1 beta lactamase | 18061461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18061461 | 10.1016/j.bmc.2007.11.006 | Escherichia coli | 11 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Enterobacter cloacae | 4 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Unchecked | 3 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Serratia marcescens | 2 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Pseudomonas aeruginosa | 1 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Stenotrophomonas maltophilia | 1 |
| 18061461 | 10.1016/j.bmc.2007.11.006 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine