Compound Detail
CHEMBL499684
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Basic Information
| ChEMBL ID | CHEMBL499684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCKXOBFTBPFENG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
2.49
ALogP
4
HBA
3
HBD
82.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.71
Ki 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.82 | 4.82 | 15200.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 4.71 | 4.71 | 19450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 15200.0 | nM | 4.82 | Inhibition of rat liver monoamine oxidase by Lineweaver-Burke plot | 18980841 |
| Amine oxidase [flavin-containing] B | IC50 | = | 19450.0 | nM | 4.71 | Inhibition of MAOB in rat liver homogenates preincubated for 60 mins | 18980841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34981940 | 10.1021/acs.jmedchem.1c01349 | Mycolicibacterium smegmatis | 3 |
| 34981940 | 10.1021/acs.jmedchem.1c01349 | Mycobacterium tuberculosis | 3 |
| 34981940 | 10.1021/acs.jmedchem.1c01349 | Mycolicibacterium aurum | 3 |
| 34981940 | 10.1021/acs.jmedchem.1c01349 | Mycobacterium tuberculosis variant bovis | 3 |
| 18980841 | 10.1016/j.bmcl.2008.10.084 | Amine oxidase [flavin-containing] B | 1 |
| 18980841 | 10.1016/j.bmcl.2008.10.084 | Unchecked | 1 |
| 18980841 | 10.1016/j.bmcl.2008.10.084 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine