Compound Detail
CHEMBL4218833
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Basic Information
| ChEMBL ID | CHEMBL4218833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGYHBPYQNXCVBP-HMMYKYKNSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.90
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.27
Ki 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.27 | 5.99 | 541.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.04 | 5.04 | 9178.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 2.2 | nM | 8.66 | Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 ... | 29477889 |
| Amine oxidase [flavin-containing] B | IC50 | = | 541.0 | nM | 6.27 | Inhibition of human MAO-B expressed in baculovirus infected insect cell membrane... | 29477889 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1931.0 | nM | 5.71 | Inhibition of human MAO-B expressed in baculovirus infected insect cell membrane... | 29477889 |
| Amine oxidase [flavin-containing] A | IC50 | = | 9178.0 | nM | 5.04 | 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 |
| 29477889 | 10.1016/j.ejmech.2018.02.015 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine