Compound Detail
CHEMBL582878
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
Basic Information
| ChEMBL ID | CHEMBL582878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTEDVYBZBROSJT-UHFFFAOYSA-N |
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
203.2
MW (Da)
2.58
ALogP
1
HBA
2
HBD
53.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.75
Kd 4 meas. best 3.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.75 | 4.75 | 17820.0 | 1 |
| Beta-lactamase VIM-2 CHEMBL5798 | Kd | 3.56 | 3.56 | 274000.0 | 1 |
| Beta-lactamase VIM-2 CHEMBL5798 | IC50 | 3.12 | 3.12 | 757000.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL1667695 | Kd | 3.1 | 3.095 | 794328.2 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL1667695 | IC50 | 2.71 | 2.71 | 1946000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 17820.0 | nM | 4.75 | Inhibition of LOX (unknown origin) | 30108915 |
| Beta-lactamase VIM-2 | Kd | = | 274000.0 | nM | 3.56 | Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2... | 26477515 |
| Beta-lactamase VIM-2 | IC50 | = | 757000.0 | nM | 3.12 | Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expre... | 26477515 |
| Metallo-beta-lactamase type 2 | Kd | = | 794328.23 | nM | 3.1 | Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escheric... | 26976213 |
| Metallo-beta-lactamase type 2 | Kd | = | 806000.0 | nM | 3.09 | Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escheric... | 26976213 |
| Metallo-beta-lactamase type 2 | IC50 | = | 1946000.0 | nM | 2.71 | Inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia co... | 26976213 |
| Metallo-beta-lactamase type 2 | IC50 | = | 1949844.6 | nM | 2.71 | Inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia co... | 26976213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26976213 | 10.1016/j.bmcl.2016.03.004 | Metallo-beta-lactamase type 2 | 6 |
| 26477515 | 10.1021/acs.jmedchem.5b01289 | Beta-lactamase VIM-2 | 3 |
| 27165692 | 10.1021/acs.jmedchem.6b00660 | OXA-48 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 19817384 | 10.1021/jm900823s | Unchecked | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 18685200 | 10.1271/bbb.80138 | Vigna mungo | 1 |
| - | 10.1584/jpestics.G09-66 | Macrophomina phaseolina | 1 |
| - | 10.1584/jpestics.G09-66 | Rhizoctonia solani | 1 |
| - | 10.1584/jpestics.G09-66 | Globisporangium debaryanum | 1 |
| - | 10.1584/jpestics.G09-66 | Fusarium culmorum | 1 |
| 30108915 | 10.1039/C7MD00390K | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine