Compound Detail
CHEMBL1651054
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 | CHEMBL1651054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMSXFIWLWPHHRL-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
263.3
MW (Da)
2.63
ALogP
3
HBA
0
HBD
38.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| J82 CHEMBL614586 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| AGS CHEMBL613860 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| SK-MES-1 CHEMBL614923 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.09 | 4.08 | 81300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... | 22005185 |
| Plasmodium falciparum | IC50 | = | 2500.0 | nM | 5.6 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCR-... | 23164712 |
| J82 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human J82 cells assessed as cell viability after 72 hrs by ... | 23454511 |
| AGS | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ... | 23454511 |
| SK-MES-1 | IC50 | = | 18200.0 | nM | 4.74 | Cytotoxicity against human SKMES1 cells assessed as cell viability after 72 hrs ... | 23454511 |
| MRC5 | IC50 | = | 81300.0 | nM | 4.09 | Cytotoxicity against human MRC5 cells | 23164712 |
| MRC5 | IC50 | = | 85200.0 | nM | 4.07 | Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by... | 23454511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20961068 | 10.1021/np100370g | NON-PROTEIN TARGET | 3 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | ADMET | 3 |
| 20961068 | 10.1021/np100370g | AGS | 1 |
| 20961068 | 10.1021/np100370g | SK-MES-1 | 1 |
| 20961068 | 10.1021/np100370g | J82 | 1 |
| 22005185 | 10.1016/j.ejmech.2011.09.045 | Amine oxidase [flavin-containing] A | 1 |
| 22005185 | 10.1016/j.ejmech.2011.09.045 | Amine oxidase [flavin-containing] B | 1 |
| 22005185 | 10.1016/j.ejmech.2011.09.045 | Unchecked | 1 |
| 23164712 | 10.1016/j.bmcl.2012.10.092 | Unchecked | 1 |
| 23164712 | 10.1016/j.bmcl.2012.10.092 | MRC5 | 1 |
| 23164712 | 10.1016/j.bmcl.2012.10.092 | Plasmodium falciparum | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | MRC5 | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | SK-MES-1 | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | AGS | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | J82 | 1 |
Data from ChEMBL 36 via Core Engine