Compound Detail
CHEMBL1093180
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Basic Information
| ChEMBL ID | CHEMBL1093180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUWKQWOFKSEXGA-UHFFFAOYSA-N |
1
Targets
5
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
302.8
MW (Da)
2.78
ALogP
5
HBA
0
HBD
45.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.33
IC50 1 meas. best 7.72
Kd 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL3759 | Ki | 8.33 | 8.1167 | 4.7 | 3 |
| Histamine H4 receptor CHEMBL3759 | Kd | 8.2 | 8.2 | 6.3 | 1 |
| Histamine H4 receptor CHEMBL3759 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | hr | Homo sapiens |
| T1/2 | 0.08333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | Ki | = | 4.7 | nM | 8.33 | Displacement of [3H]histamine from recombinant human histamine H4 receptor | 21920744 |
| Histamine H4 receptor | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]histamine from human recombinant histamine H4 receptor expre... | 24495018 |
| Histamine H4 receptor | Kd | = | 6.31 | nM | 8.2 | Antagonist activity at recombinant human histamine H4 receptor | 21920744 |
| Histamine H4 receptor | IC50 | = | 19.0 | nM | 7.72 | Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor a... | 20299215 |
| Histamine H4 receptor | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]histamine human recombinant histamine H4 receptor | 20299215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20299215 | 10.1016/j.bmcl.2010.02.097 | Histamine H4 receptor | 2 |
| 21920744 | 10.1016/j.bmcl.2011.08.014 | Histamine H4 receptor | 2 |
| 21920744 | 10.1016/j.bmcl.2011.08.014 | Liver microsomes | 2 |
| 20299215 | 10.1016/j.bmcl.2010.02.097 | ADMET | 1 |
| 21920744 | 10.1016/j.bmcl.2011.08.014 | No relevant target | 1 |
| 24495018 | 10.1021/jm401727m | Histamine H4 receptor | 1 |
Data from ChEMBL 36 via Core Engine