Compound Detail
CHEMBL1645545
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 | CHEMBL1645545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRVCIYIVKIFEPH-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
4.06
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.3
Ki 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.92 | 4.77 | 12000.0 | 2 |
| T98G CHEMBL614775 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Hs 683 CHEMBL612596 | IC50 | 4.64 | 4.64 | 23000.0 | 2 |
| OE33 CHEMBL1075556 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 3.9 | nM | 8.41 | Inhibition of human recombinant MAO-A expressed in baculovirus-infected Bacillus... | 21183355 |
| Amine oxidase [flavin-containing] A | IC50 | = | 5.0 | nM | 8.3 | Inhibition of MAO-A (unknown origin) | 33528252 |
| NON-PROTEIN TARGET | IC50 | = | 12000.0 | nM | 4.92 | Growth inhibition of human OE21 cells after 3 days by MTT assay | 22770529 |
| T98G | IC50 | = | 22000.0 | nM | 4.66 | Growth inhibition of human T98G cells after 3 days by MTT assay | 22770529 |
| Hs 683 | IC50 | = | 23000.0 | nM | 4.64 | Growth inhibition of human Hs 683 cells after 3 days by MTT assay | 22770529 |
| Hs 683 | IC50 | = | 23000.0 | nM | 4.64 | Cytostatic activity against human Hs683 cells after 72 hrs by videomicroscopy | 25747498 |
| NON-PROTEIN TARGET | IC50 | = | 24000.0 | nM | 4.62 | Growth inhibition of human U373 cells after 3 days by MTT assay | 22770529 |
| OE33 | IC50 | = | 25000.0 | nM | 4.6 | Growth inhibition of human OE33 cells after 3 days by MTT assay | 22770529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22770529 | 10.1021/jm300542e | NON-PROTEIN TARGET | 2 |
| 21183355 | 10.1016/j.bmc.2010.11.041 | Amine oxidase [flavin-containing] A | 1 |
| 21183355 | 10.1016/j.bmc.2010.11.041 | Amine oxidase [flavin-containing] B | 1 |
| 22770529 | 10.1021/jm300542e | OE33 | 1 |
| 22770529 | 10.1021/jm300542e | Hs 683 | 1 |
| 22770529 | 10.1021/jm300542e | T98G | 1 |
| 25747498 | 10.1016/j.ejmech.2015.02.044 | Hs 683 | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine