Compound Detail
CHEMBL180061
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Basic Information
| ChEMBL ID | CHEMBL180061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGARMEDKTMPIEF-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
221.3
MW (Da)
2.46
ALogP
2
HBA
1
HBD
31.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.7
Kd 1 meas. best 4.06
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Histamine H3 receptor CHEMBL264 | EC50 | 6.7 | 6.7 | 199.5 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.06 | 4.06 | 88000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expres... | 15771452 |
| Histamine H3 receptor | EC50 | = | 199.53 | nM | 6.7 | Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells ... | 15771452 |
| Unchecked | Kd | = | 88000.0 | nM | 4.06 | Binding affinity to wild type HIV1 BH10 isolate reverse transcriptase expressed ... | 21207961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771452 | 10.1021/jm049475h | Histamine H3 receptor | 3 |
| 21207961 | 10.1021/jm1010513 | Human immunodeficiency virus type 1 reverse transcriptase | 3 |
| 21207961 | 10.1021/jm1010513 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine