Compound Detail
CHEMBL1242991
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Basic Information
| ChEMBL ID | CHEMBL1242991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBSDYRSNVCORPF-AGYNKUJHSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
5.07
ALogP
4
HBA
1
HBD
37.3
PSA (Ų)
0.80
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.52 | 7.4533 | 30.0 | 3 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.17 | 5.17 | 6830.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant MAOB expressed in baculovirus infected insect BT... | 20715818 |
| Amine oxidase [flavin-containing] B | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] B | IC50 | = | 47.86 | nM | 7.32 | Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B... | 20579890 |
| Amine oxidase [flavin-containing] A | IC50 | = | 6830.0 | nM | 5.17 | Inhibition of human recombinant MAOA expressed in baculovirus infected insect BT... | 20715818 |
| Amine oxidase [flavin-containing] A | IC50 | = | 6834.0 | nM | 5.17 | Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... | 20579890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20579890 | 10.1016/j.bmc.2010.05.070 | Amine oxidase [flavin-containing] B | 2 |
| 20715818 | 10.1021/jm100120s | Amine oxidase [flavin-containing] A | 1 |
| 20715818 | 10.1021/jm100120s | Amine oxidase [flavin-containing] B | 1 |
| 20715818 | 10.1021/jm100120s | Unchecked | 1 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Amine oxidase [flavin-containing] A | 1 |
| 20579890 | 10.1016/j.bmc.2010.05.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine