Compound Detail
CHEMBL39603
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Basic Information
| ChEMBL ID | CHEMBL39603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORKZENVLWQBZGR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1178750 |
| Active Moiety | CHEMBL1178750 |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
4.45
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.21
IC50 1 meas. best 4.98
Ki 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL5076 | Kd | 7.21 | 7.21 | 61.7 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.08 | 7.08 | 84.0 | 1 |
| Histamine H1 receptor CHEMBL3943 | Kd | 5.34 | 5.34 | 4570.9 | 1 |
| Histamine H2 receptor CHEMBL2882 | Kd | 4.99 | 4.99 | 10232.9 | 1 |
| Histamine N-methyltransferase CHEMBL3241 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | Kd | = | 61.66 | nM | 7.21 | Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum | 12672253 |
| Histamine H3 receptor | Ki | = | 84.0 | nM | 7.08 | Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing C... | 12672253 |
| Histamine H1 receptor | Kd | = | 4570.88 | nM | 5.34 | Potency at histamine H1 receptor subtype, was tested on guinea pig right ileum | 12672253 |
| Histamine H2 receptor | Kd | = | 10232.93 | nM | 4.99 | Potency at histamine H2 receptor subtype, was tested on guinea pig right atrium | 12672253 |
| Histamine N-methyltransferase | IC50 | = | 10400.0 | nM | 4.98 | Compound was tested against histamine N-methyl-transferase in rat brain [EC 2.1.... | 12672253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12672253 | 10.1021/jm021084k | Histamine H3 receptor | 3 |
| 12672253 | 10.1021/jm021084k | Histamine H2 receptor | 1 |
| 12672253 | 10.1021/jm021084k | Histamine H1 receptor | 1 |
| 12672253 | 10.1021/jm021084k | Histamine N-methyltransferase | 1 |
Data from ChEMBL 36 via Core Engine