Compound Detail
CHEMBL128613
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Basic Information
| ChEMBL ID | CHEMBL128613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNZKXQGDHWYPDV-UHFFFAOYSA-N |
2
Targets
8
Activities
3
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
322.2
MW (Da)
2.32
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.88
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.1
EC50 1 meas. best 5.8
Kd 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL3759 | Ki | 8.1 | 7.95 | 8.0 | 4 |
| Histamine H4 receptor CHEMBL3759 | Kd | 7.8 | 7.8 | 15.8 | 1 |
| Histamine H3 receptor CHEMBL264 | EC50 | 5.8 | 5.8 | 1584.9 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.5 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]- histamine from the recombinant human histamine H4 receptor | 12954048 |
| Histamine H4 receptor | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK... | 16366610 |
| Histamine H4 receptor | Ki | = | 8.0 | nM | 8.1 | Antagonist activity at Homo sapiens (human) histamine H4 receptor | - |
| Histamine H4 receptor | Kd | = | 15.85 | nM | 7.8 | Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibit... | 16366610 |
| Histamine H4 receptor | Ki | = | 31.62 | nM | 7.5 | Binding affinity towards human histamine H4 receptor was determined by [3H]Na-me... | 15454206 |
| Histamine H3 receptor | EC50 | = | 1584.89 | nM | 5.8 | Effective concentration required against human histamine H3 receptor was determi... | 15454206 |
| Histamine H3 receptor | Ki | = | 3162.28 | nM | 5.5 | Binding affinity towards human histamine H3 receptor was determined by [3H]Na-me... | 15454206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15454206 | 10.1016/j.bmcl.2004.08.035 | Histamine H3 receptor | 3 |
| 16366610 | 10.1021/jm0502081 | Histamine H4 receptor | 2 |
| - | 10.1007/s00044-004-0106-7 | Histamine H4 receptor | 2 |
| 12954048 | 10.1021/jm0341047 | Histamine H4 receptor | 1 |
| 15454206 | 10.1016/j.bmcl.2004.08.035 | Histamine H4 receptor | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine