Compound Detail
CHEMBL3613158
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Basic Information
| ChEMBL ID | CHEMBL3613158 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWZXRLJPNZIKGI-JXMROGBWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
4.31
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.31 | 5.31 | 4910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 57.0 | nM | 7.24 | Inhibition of recombinant human MAOB using benzylamine as substrate after 30 min... | 26337020 |
| Protein disulfide-isomerase | IC50 | = | 1670.0 | nM | 5.78 | Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherich... | 30759340 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 4910.0 | nM | 5.31 | Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as... | 30594677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28159411 | 10.1016/j.bmcl.2017.01.061 | RAW264.7 | 2 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 26337020 | 10.1016/j.bmc.2015.08.012 | Amine oxidase [flavin-containing] A | 1 |
| 26337020 | 10.1016/j.bmc.2015.08.012 | Amine oxidase [flavin-containing] B | 1 |
| 26337020 | 10.1016/j.bmc.2015.08.012 | Unchecked | 1 |
| 30759340 | 10.1021/acs.jmedchem.8b01951 | Protein disulfide-isomerase | 1 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | ATP-dependent translocase ABCB1 | 1 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine