Compound Detail
CHEMBL4217355
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Basic Information
| ChEMBL ID | CHEMBL4217355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZUBTFVEEDSMJZ-LGUFXXKBSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
7.11
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.63
Ki 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.63 | 6.235 | 232.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.26 | 5.26 | 5514.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 32.0 | nM | 7.5 | Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 ... | 29477889 |
| Amine oxidase [flavin-containing] B | IC50 | = | 232.0 | nM | 6.63 | Inhibition of human MAO-B expressed in baculovirus infected insect cell membrane... | 29477889 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1455.0 | nM | 5.84 | Inhibition of human MAO-B expressed in baculovirus infected insect cell membrane... | 29477889 |
| Amine oxidase [flavin-containing] A | IC50 | = | 5514.0 | nM | 5.26 | Inhibition of human MAO-A expressed in baculovirus infected insect cell membrane... | 29477889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29477889 | 10.1016/j.ejmech.2018.02.015 | Amine oxidase [flavin-containing] B | 5 |
| 29477889 | 10.1016/j.ejmech.2018.02.015 | Amine oxidase [flavin-containing] A | 2 |
| 29477889 | 10.1016/j.ejmech.2018.02.015 | Histamine H3 receptor | 1 |
| 29477889 | 10.1016/j.ejmech.2018.02.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine