Compound Detail
CHEMBL81936
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Basic Information
| ChEMBL ID | CHEMBL81936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWECCEXWKFHHQJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
260.7
MW (Da)
3.27
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase VIM-2 CHEMBL5798 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229 | IC50 | 4.0 | 4.0 | 99000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase VIM-2 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expre... | 26477515 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | IC50 | = | 99000.0 | nM | 4.0 | Inverse agonist activity at human Nur77 LBD transiently transfected in HEK293T c... | 37918435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37918435 | 10.1021/acs.jmedchem.3c01467 | Nuclear receptor subfamily 4immunitygroup A member 1 | 2 |
| 37918435 | 10.1021/acs.jmedchem.3c01467 | Nuclear receptor subfamily 4 group A member 3 | 2 |
| 15115392 | 10.1021/jm0305117 | NS3 | 1 |
| 26477515 | 10.1021/acs.jmedchem.5b01289 | Beta-lactamase VIM-2 | 1 |
| 27353886 | 10.1016/j.bmc.2016.06.036 | Botulinum neurotoxin type E | 1 |
| 37918435 | 10.1021/acs.jmedchem.3c01467 | Nuclear receptor subfamily 4 group A member 2 | 1 |
Data from ChEMBL 36 via Core Engine