Compound Detail
CHEMBL1173336
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Basic Information
| ChEMBL ID | CHEMBL1173336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUDMIKRWJYMQKD-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
190.2
MW (Da)
0.78
ALogP
2
HBA
3
HBD
57.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.68
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase CHEMBL5695 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.7 | 5.55 | 2000.0 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL1169593 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Beta-lactamase L1 CHEMBL3326 | Ki | 5.05 | 4.985 | 9000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intestinal-type alkaline phosphatase | Ki | = | 210.0 | nM | 6.68 | Inhibition of bovine intestinal alkaline phosphatase | 20527888 |
| Unchecked | Ki | = | 2000.0 | nM | 5.7 | Inhibition of VIM4 in absence of Zn+ chelator | 20527888 |
| Unchecked | Ki | = | 4000.0 | nM | 5.4 | Inhibition of VIM4 in presence of Zn+ chelator | 20527888 |
| Metallo-beta-lactamase type 2 | Ki | = | 7000.0 | nM | 5.16 | Inhibition of Aeromonas hydrophila cphA | 20527888 |
| Beta-lactamase L1 | Ki | = | 9000.0 | nM | 5.05 | Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in absence of Zn+ c... | 20527888 |
| Beta-lactamase L1 | Ki | = | 12000.0 | nM | 4.92 | Inhibition of Stenotrophomonas maltophilia beta lactamase L1 in presence of Zn+ ... | 20527888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20527888 | 10.1021/jm100213c | Unchecked | 3 |
| 20527888 | 10.1021/jm100213c | Beta-lactamase L1 | 2 |
| 20527888 | 10.1021/jm100213c | Metallo-beta-lactamase type 2 | 1 |
| 20527888 | 10.1021/jm100213c | Intestinal-type alkaline phosphatase | 1 |
| 24583353 | 10.1016/j.ejmech.2014.02.008 | Fe(3+)-Zn(2+) purple acid phosphatase | 1 |
Data from ChEMBL 36 via Core Engine