Compound Detail
CHEMBL44100
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Basic Information
| ChEMBL ID | CHEMBL44100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZINHCFSCQEUPW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
179.2
MW (Da)
0.72
ALogP
3
HBA
3
HBD
80.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.56
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094132 | Ki | 6.56 | 6.56 | 274.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 274.0 | nM | 6.56 | Binding affinity to 5-HT3 serotonin receptor in NG 108-15 neuroblastoma glioma c... | 11412989 |
| Unchecked | Ki | = | 398.11 | nM | 6.4 | Displacement of [3H]RX821002 from alpha2 adrenergic receptor in human brain pref... | 18459731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11412989 | 10.1016/s0960-894x(01)00291-8 | Serotonin 3 (5-HT3) receptor | 1 |
| 18247550 | 10.1021/jm7013088 | Trypanosoma brucei rhodesiense | 1 |
| 18247550 | 10.1021/jm7013088 | Plasmodium falciparum | 1 |
| 18247550 | 10.1021/jm7013088 | L6 | 1 |
| 18459731 | 10.1021/jm800026x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine