Compound Detail
CHEMBL494798
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Basic Information
| ChEMBL ID | CHEMBL494798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOLBPPCJUQNAAW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
313.7
MW (Da)
4.01
ALogP
3
HBA
1
HBD
59.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.29
Ki 1 meas. best 8.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 8.93 | 8.93 | 1.2 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Coagulation factor XII CHEMBL2821 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 1.17 | nM | 8.93 | Noncompetitive inhibition of human recombinant microsomal MAOB expressed in bacu... | 28753307 |
| Amine oxidase [flavin-containing] B | IC50 | = | 5.07 | nM | 8.29 | Inhibition of human recombinant microsomal MAOB expressed in baculovirus infecte... | 28753307 |
| Coagulation factor XII | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of human factor 12a | 18459730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28753307 | 10.1021/acs.jmedchem.7b00918 | Amine oxidase [flavin-containing] B | 4 |
| 18459730 | 10.1021/jm8002697 | Prothrombin | 1 |
| 18459730 | 10.1021/jm8002697 | Coagulation factor X | 1 |
| 18459730 | 10.1021/jm8002697 | Coagulation factor VII/tissue factor | 1 |
| 18459730 | 10.1021/jm8002697 | Plasma kallikrein | 1 |
| 18459730 | 10.1021/jm8002697 | Coagulation factor XII | 1 |
| 28753307 | 10.1021/acs.jmedchem.7b00918 | Amine oxidase [flavin-containing] A | 1 |
| 28753307 | 10.1021/acs.jmedchem.7b00918 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine