Compound Detail
CHEMBL2430707
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Basic Information
| ChEMBL ID | CHEMBL2430707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHQJPPPGGALWQB-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
332.2
MW (Da)
3.91
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.54
Ki 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.54 | 8.315 | 2.9 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.1 | 4.705 | 7980.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 2.7 | nM | 8.57 | Reversible competitive inhibition of recombinant human MAO-B using kynuramine as... | 24012182 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2.9 | nM | 8.54 | Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine conve... | 24012182 |
| Amine oxidase [flavin-containing] B | IC50 | = | 8.17 | nM | 8.09 | Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as ... | 27692996 |
| Amine oxidase [flavin-containing] A | IC50 | = | 7980.0 | nM | 5.1 | Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine conve... | 24012182 |
| Amine oxidase [flavin-containing] A | IC50 | = | 49170.0 | nM | 4.31 | Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as ... | 27692996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24012182 | 10.1016/j.bmcl.2013.08.071 | Amine oxidase [flavin-containing] B | 5 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Rattus norvegicus | 2 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | NON-PROTEIN TARGET | 2 |
| 24012182 | 10.1016/j.bmcl.2013.08.071 | Unchecked | 1 |
| 24012182 | 10.1016/j.bmcl.2013.08.071 | Amine oxidase [flavin-containing] A | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Amine oxidase [flavin-containing] B | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Amine oxidase [flavin-containing] A | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Unchecked | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine