Compound Detail
CHEMBL363555
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Basic Information
| ChEMBL ID | CHEMBL363555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBJOUCGADPALIB-XFXZXTDPSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
292.4
MW (Da)
2.08
ALogP
5
HBA
1
HBD
72.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.09
Kd 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.09 | 7.09 | 82.0 | 3 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| Mitogen-activated protein kinase 1 CHEMBL4040 | Kd | 5.3 | 5.3 | 5000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 82.0 | nM | 7.09 | Inhibition of human recombinant MAO-B after 15 mins | 20650633 |
| Amine oxidase [flavin-containing] B | IC50 | = | 82.0 | nM | 7.09 | Inhibition of human recombinant MAOB by amplex red assay | 21742494 |
| Amine oxidase [flavin-containing] B | IC50 | = | 82.0 | nM | 7.09 | Inhibition of recombinant human MAO-B | 36162779 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1040.0 | nM | 5.98 | Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conver... | 21742494 |
| Mitogen-activated protein kinase 1 | Kd | = | 5000.0 | nM | 5.3 | Dissociation constant for ERK2 kinase | 15999996 |
| HeLa | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory concentration against HeLa cell colony formation; Range is 15-20 uM | 15999996 |
| A549 | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory concentration against growth of A549 lung carcinoma cell | 15999996 |
| Unchecked | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of ERK in human HeLa cells | 20650633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19796943 | 10.1016/j.bmcl.2009.09.057 | Mitogen-activated protein kinase; ERK1/ERK2 | 3 |
| 19796943 | 10.1016/j.bmcl.2009.09.057 | Unchecked | 2 |
| 15999996 | 10.1021/jm0501174 | Mitogen-activated protein kinase 1 | 1 |
| 15999996 | 10.1021/jm0501174 | HeLa | 1 |
| 15999996 | 10.1021/jm0501174 | A549 | 1 |
| 19796943 | 10.1016/j.bmcl.2009.09.057 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 19796943 | 10.1016/j.bmcl.2009.09.057 | MAP kinase p38 | 1 |
| 19796943 | 10.1016/j.bmcl.2009.09.057 | Mitogen-activated protein kinase 1 | 1 |
| 19796943 | 10.1016/j.bmcl.2009.09.057 | U-937 | 1 |
| 20650633 | 10.1016/j.bmcl.2010.06.128 | Amine oxidase [flavin-containing] B | 1 |
| 20650633 | 10.1016/j.bmcl.2010.06.128 | Unchecked | 1 |
| 21742494 | 10.1016/j.bmcl.2011.06.060 | Amine oxidase [flavin-containing] B | 1 |
| 21742494 | 10.1016/j.bmcl.2011.06.060 | Amine oxidase [flavin-containing] A | 1 |
| 36162779 | 10.1016/j.bmcl.2022.128994 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine