Compound Detail
CHEMBL89999
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Basic Information
| ChEMBL ID | CHEMBL89999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHLAUXMJSLZSKC-BTJKTKAUSA-N |
| Parent Compound | CHEMBL1179627 |
| Active Moiety | CHEMBL1179627 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
250.4
MW (Da)
3.72
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.1
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL4124 | Ki | 7.7 | 7.7 | 19.9 | 2 |
| Histamine H1 receptor CHEMBL3943 | Kd | 5.1 | 5.1 | 7943.3 | 1 |
| Histamine H2 receptor CHEMBL2882 | Kd | 4.3 | 4.3 | 50118.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Ki | = | 20.0 | nM | 7.7 | In vitro binding affinity against rat histamine H3 receptor | 15115409 |
| Histamine H3 receptor | Ki | = | 19.95 | nM | 7.7 | Functional Histamine H3 receptor antagonistic activity in vitro assay on synapto... | 15115409 |
| Histamine H1 receptor | Kd | = | 7943.28 | nM | 5.1 | Functional Histamine H1 receptor antagonistic activity in vitro assay on guinea ... | 15115409 |
| Histamine H2 receptor | Kd | = | 50118.72 | nM | 4.3 | Functional H2 receptor antagonistic activity in vitro assay on the isolated spon... | 15115409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115409 | 10.1021/jm031065q | Histamine H3 receptor | 2 |
| 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