Compound Detail
CHEMBL1077616
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Basic Information
| ChEMBL ID | CHEMBL1077616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKCWSPYCHMNVKB-BJMVGYQFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
284.3
MW (Da)
2.46
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.06 | 6.56 | 8.6 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.94 | 4.94 | 11460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 8.61 | nM | 8.06 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 21405131 |
| Amine oxidase [flavin-containing] B | IC50 | = | 8709.64 | nM | 5.06 | Inhibition of MAO-B (unknown origin) | 24169316 |
| Amine oxidase [flavin-containing] A | IC50 | = | 11460.0 | nM | 4.94 | Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5... | 21405131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21405131 | 10.1021/jm1013709 | Amine oxidase [flavin-containing] B | 3 |
| 21405131 | 10.1021/jm1013709 | Amine oxidase [flavin-containing] A | 3 |
| 24169316 | 10.1016/j.bmc.2013.10.004 | Amine oxidase [flavin-containing] B | 2 |
| 30951308 | 10.1021/acs.jnatprod.8b00989 | Unchecked | 2 |
| 19757853 | 10.1021/np900397f | 3T3-L1 | 1 |
| 21405131 | 10.1021/jm1013709 | Unchecked | 1 |
| 26147490 | 10.1021/acs.jnatprod.5b00357 | MDA-MB-435 | 1 |
| 26147490 | 10.1021/acs.jnatprod.5b00357 | HT-29 | 1 |
| 26147490 | 10.1021/acs.jnatprod.5b00357 | Staphylococcus aureus | 1 |
| 26147490 | 10.1021/acs.jnatprod.5b00357 | Escherichia coli | 1 |
| 26147490 | 10.1021/acs.jnatprod.5b00357 | Mycolicibacterium smegmatis | 1 |
| 26147490 | 10.1021/acs.jnatprod.5b00357 | Candida albicans | 1 |
| 26147490 | 10.1021/acs.jnatprod.5b00357 | Aspergillus niger | 1 |
| 30951308 | 10.1021/acs.jnatprod.8b00989 | Y79 | 1 |
| 30951308 | 10.1021/acs.jnatprod.8b00989 | ARPE-19 | 1 |
Data from ChEMBL 36 via Core Engine