Compound Detail
CHEMBL1383520
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Basic Information
| ChEMBL ID | CHEMBL1383520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAVULPOOAHQYDZ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
211.7
MW (Da)
2.44
ALogP
4
HBA
1
HBD
51.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Kd 2 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha glucosidase CHEMBL3833502 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Transcriptional regulator MvfR CHEMBL2424500 | Kd | 5.43 | 5.39 | 3700.0 | 2 |
| Palmitoleoyl-protein carboxylesterase NOTUM CHEMBL3714531 | IC50 | 5.08 | 5.08 | 8290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha glucosidase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-d-glu... | 31112894 |
| Transcriptional regulator MvfR | Kd | = | 3700.0 | nM | 5.43 | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged Pqs... | 23919758 |
| Transcriptional regulator MvfR | Kd | = | 4500.0 | nM | 5.35 | Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged Pqs... | 23919758 |
| Palmitoleoyl-protein carboxylesterase NOTUM | IC50 | = | 8290.0 | nM | 5.08 | Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23919758 | 10.1021/jm400830r | Transcriptional regulator MvfR | 6 |
| 24161679 | 10.1016/j.ejmech.2013.08.043 | Unchecked | 4 |
| 24161679 | 10.1016/j.ejmech.2013.08.043 | Hepatitis C virus | 2 |
| 24161679 | 10.1016/j.ejmech.2013.08.043 | ADMET | 2 |
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| 31112894 | 10.1016/j.ejmech.2019.04.025 | Alpha glucosidase | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513161 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine