Compound Detail
CHEMBL90063
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Basic Information
| ChEMBL ID | CHEMBL90063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXZDLPYKIIELLK-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
195.3
MW (Da)
2.25
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.6
IC50 1 meas. best 5.5
Kd 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
| Histamine H1 receptor CHEMBL3943 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Histamine H1 receptor CHEMBL231 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 4.5 | 4.5 | 31622.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 1000.0 | nM | 6.0 | Tested in vitro for antagonist activity against H3 receptor of guinea pig jejunu... | 7830269 |
| Histamine H1 receptor | Ki | = | 2511.89 | nM | 5.6 | Binding affinity against H1 receptor of guinea pig by the displacement of [3H]me... | 7830269 |
| Histamine H1 receptor | IC50 | = | 3162.28 | nM | 5.5 | Inhibitory activity against human Histamine H1 receptor | 14667234 |
| Histamine H2 receptor | Ki | = | 31622.78 | nM | 4.5 | Binding affinity against human H2 receptor by the displacement of [125I]iodoamin... | 7830269 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14667234 | 10.1021/jm030936t | Histamine H1 receptor | 3 |
| 7830269 | 10.1021/jm00002a008 | Histamine H3 receptor | 1 |
| 7830269 | 10.1021/jm00002a008 | Histamine H1 receptor | 1 |
| 7830269 | 10.1021/jm00002a008 | Histamine H2 receptor | 1 |
Data from ChEMBL 36 via Core Engine