Compound Detail
CHEMBL88306
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Basic Information
| ChEMBL ID | CHEMBL88306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIZPEHGNLMQBCW-BTJKTKAUSA-N |
| Parent Compound | CHEMBL1179594 |
| Active Moiety | CHEMBL1179594 |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
236.4
MW (Da)
3.33
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.8
Ki 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL4124 | Ki | 8.2 | 8.175 | 6.3 | 2 |
| Histamine H3 receptor CHEMBL5076 | Kd | 7.8 | 7.8 | 15.8 | 1 |
| Histamine H2 receptor CHEMBL2882 | Kd | 5.3 | 5.3 | 5011.9 | 1 |
| Histamine H1 receptor CHEMBL3943 | Kd | 4.7 | 4.7 | 19952.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 6.31 | nM | 8.2 | Functional Histamine H3 receptor antagonistic activity in vitro assay on synapto... | 15115409 |
| Histamine H3 receptor | Ki | = | 7.0 | nM | 8.15 | In vitro binding affinity against rat histamine H3 receptor | 15115409 |
| Histamine H3 receptor | Kd | = | 15.85 | nM | 7.8 | Functional Histamine H3 receptor antagonistic activity in vitro assay on guinea ... | 15115409 |
| Histamine H2 receptor | Kd | = | 5011.87 | nM | 5.3 | Functional H2 receptor antagonistic activity in vitro assay on the isolated spon... | 15115409 |
| Histamine H1 receptor | Kd | = | 19952.62 | nM | 4.7 | Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea ... | 15115409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115409 | 10.1021/jm031065q | Histamine H3 receptor | 3 |
| 15115409 | 10.1021/jm031065q | Mus musculus | 1 |
| 15115409 | 10.1021/jm031065q | Histamine H2 receptor | 1 |
| 15115409 | 10.1021/jm031065q | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine