Compound Detail
CHEMBL386941
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 | CHEMBL386941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUSIIHCESPBBHG-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
257.4
MW (Da)
4.15
ALogP
4
HBA
1
HBD
37.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.53
Ki 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3254 | Ki | 6.85 | 6.85 | 141.2 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.53 | 6.53 | 295.1 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2756 | Ki | 6.26 | 6.26 | 549.5 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.1 | 5.1 | 7883.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 141.25 | nM | 6.85 | Inhibition of bovine brain mitochondria MAOA | 17253676 |
| Amine oxidase [flavin-containing] B | IC50 | = | 295.12 | nM | 6.53 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] B | IC50 | = | 296.0 | nM | 6.53 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] B | Ki | = | 549.54 | nM | 6.26 | Inhibition of bovine brain mitochondria MAOB | 17253676 |
| Amine oxidase [flavin-containing] A | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] A | IC50 | = | 7883.0 | nM | 5.1 | Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... | 20579890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26276437 | 10.1016/j.ejmech.2015.07.032 | Cryptococcus bacillisporus | 59 |
| 26276437 | 10.1016/j.ejmech.2015.07.032 | Cryptococcus neoformans | 59 |
| 24835815 | 10.1016/j.ejmech.2014.04.042 | Histone acetyltransferase p300 | 3 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Amine oxidase [flavin-containing] B | 2 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Amine oxidase [flavin-containing] A | 2 |
| 26276437 | 10.1016/j.ejmech.2015.07.032 | Unchecked | 2 |
| 17253676 | 10.1021/jm060869d | Amine oxidase [flavin-containing] A | 1 |
| 17253676 | 10.1021/jm060869d | Amine oxidase [flavin-containing] B | 1 |
| 17253676 | 10.1021/jm060869d | Unchecked | 1 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Unchecked | 1 |
| 24835815 | 10.1016/j.ejmech.2014.04.042 | Histone acetyltransferase KAT2B | 1 |
| 26276437 | 10.1016/j.ejmech.2015.07.032 | ADMET | 1 |
| 26276437 | 10.1016/j.ejmech.2015.07.032 | Vero | 1 |
| 38064359 | 10.1021/acs.jmedchem.3c01105 | Cryptococcus neoformans | 1 |
| 38064359 | 10.1021/acs.jmedchem.3c01105 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine