Compound Detail
CHEMBL5201889
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Basic Information
| ChEMBL ID | CHEMBL5201889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUXYXUSWMVGGNN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
2.86
ALogP
6
HBA
2
HBD
82.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Kd 1 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.31 | 8.31 | 4.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.8 | 15.9 | 1 |
| Thymidylate synthase CHEMBL2555 | IC50 | 4.94 | 4.94 | 11390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 4.85 | nM | 8.31 | Binding affinity to Escherichia coli C-terminal hexahistidine tagged DHFR assess... | 34802838 |
| Unchecked | IC50 | = | 15.93 | nM | 7.8 | Inhibition of Escherichia coli C-terminal hexahistidine tagged DHFR incubated fo... | 34802838 |
| Thymidylate synthase | IC50 | = | 11390.0 | nM | 4.94 | Inhibition of Escherichia coli N-terminal hexahstidine-tagged TS by steady-state... | 34802838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34802838 | 10.1016/j.ejmech.2021.113979 | Escherichia coli | 9 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Unchecked | 6 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Acinetobacter baumannii | 6 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Klebsiella pneumoniae | 5 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Thymidylate synthase | 3 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Staphylococcus aureus | 2 |
| 34802838 | 10.1016/j.ejmech.2021.113979 | Enterococcus faecium | 1 |
Data from ChEMBL 36 via Core Engine