Compound Detail
CHEMBL4782956
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=S(=O)(NCc1[nH]nnc1CNC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(I)cc1
Basic Information
| ChEMBL ID | CHEMBL4782956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VURPUMYKCYKXSQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
635.5
MW (Da)
4.97
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.09 | 4.09 | 81000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 81000.0 | nM | 4.09 | Inhibition of beta lactamase NDM1 in Klebsiella pneumoniae in presence of imipen... | 32631568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32631568 | 10.1016/j.bmc.2020.115598 | Beta-lactamase VIM-2 | 2 |
| 32631568 | 10.1016/j.bmc.2020.115598 | GIM-1 protein | 2 |
| 32631568 | 10.1016/j.bmc.2020.115598 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine