Compound Detail
CHEMBL1917527
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Basic Information
| ChEMBL ID | CHEMBL1917527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJEMRFWBQJIZTR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
2.34
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| AGS CHEMBL613860 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| J82 CHEMBL614586 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.37 | 4.37 | 42400.0 | 1 |
| SK-MES-1 CHEMBL614923 | IC50 | 4.13 | 4.13 | 73800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... | 22005185 |
| AGS | IC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ... | 23454511 |
| J82 | IC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human J82 cells assessed as cell viability after 72 hrs by ... | 23454511 |
| MRC5 | IC50 | = | 42400.0 | nM | 4.37 | Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by... | 23454511 |
| SK-MES-1 | IC50 | = | 73800.0 | nM | 4.13 | Cytotoxicity against human SKMES1 cells assessed as cell viability after 72 hrs ... | 23454511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23454511 | 10.1016/j.ejmech.2013.01.049 | ADMET | 3 |
| 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 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | SK-MES-1 | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | MRC5 | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | J82 | 1 |
| 23454511 | 10.1016/j.ejmech.2013.01.049 | AGS | 1 |
Data from ChEMBL 36 via Core Engine