Compound Detail
CHEMBL4099779
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Basic Information
| ChEMBL ID | CHEMBL4099779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMLIXGHEIFJDMD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
3.89
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 5.42 | 5.42 | 3800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.5 | nM | 9.3 | Antagonist activity at D3 receptor (unknown origin) | 27718472 |
| Histamine H4 receptor | Ki | = | 3800.0 | nM | 5.42 | Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Ga... | 27718472 |
| Histamine H4 receptor | Ki | = | 3800.0 | nM | 5.42 | Antagonist activity at human H4 receptor expressed in CHO cells co-expressing Ga... | 27718472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27718472 | 10.1016/j.ejmech.2016.09.074 | Histamine H4 receptor | 3 |
| 27718472 | 10.1016/j.ejmech.2016.09.074 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine