Compound Detail
CHEMBL452847
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Basic Information
| ChEMBL ID | CHEMBL452847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLJSGKYQYTWQNJ-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
373.9
MW (Da)
3.71
ALogP
6
HBA
1
HBD
44.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.12
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL3759 | Ki | 8.12 | 7.87 | 7.6 | 3 |
| Histamine H4 receptor CHEMBL4468 | Ki | 7.8 | 7.8 | 15.8 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.7 | 6.98 | 19.9 | 2 |
| Histamine H4 receptor CHEMBL3759 | IC50 | 7.16 | 7.16 | 69.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | Ki | = | 7.586 | nM | 8.12 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... | 19053770 |
| Histamine H4 receptor | Ki | = | 7.586 | nM | 8.12 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... | 20192225 |
| Histamine H4 receptor | Ki | = | 15.85 | nM | 7.8 | Binding affinity to rat histamine H4 receptor | 19053770 |
| Histamine H1 receptor | Ki | = | 19.95 | nM | 7.7 | Displacement of [3H]mepyramine from human histamine H1 receptor expressed in NIH... | 19053770 |
| Histamine H4 receptor | Ki | = | 42.66 | nM | 7.37 | Displacement of [3H]histamine from human histamine 4 receptor expressed in Sf9 c... | 26718844 |
| Histamine H4 receptor | IC50 | = | 69.18 | nM | 7.16 | Inverse agonist activity at human histamine H4 receptor expressed in HEK293T cel... | 19053770 |
| Histamine H1 receptor | Ki | = | 549.54 | nM | 6.26 | Displacement of [3H]mepyramine from human histamine 1 receptor expressed in Sf9 ... | 26718844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053770 | 10.1021/jm800876b | Histamine H4 receptor | 5 |
| 19053770 | 10.1021/jm800876b | Rattus norvegicus | 4 |
| 19053770 | 10.1021/jm800876b | Histamine H1 receptor | 1 |
| 20192225 | 10.1021/jm901379s | Histamine H4 receptor | 1 |
| 26718844 | 10.1016/j.bmcl.2015.12.035 | Histamine H4 receptor | 1 |
| 26718844 | 10.1016/j.bmcl.2015.12.035 | Histamine H1 receptor | 1 |
Data from ChEMBL 36 via Core Engine