Compound Detail
CHEMBL521996
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Basic Information
| ChEMBL ID | CHEMBL521996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNRXWEGEMFPRJE-CYBMUJFWSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
309.4
MW (Da)
2.01
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.46
EC50 2 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H4 receptor CHEMBL3759 | Ki | 8.46 | 8.46 | 3.5 | 2 |
| Histamine H4 receptor CHEMBL5657 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
| Histamine H4 receptor CHEMBL4468 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Histamine H4 receptor CHEMBL4468 | EC50 | 8.18 | 8.18 | 6.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H4 receptor | Ki | = | 3.467 | nM | 8.46 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... | 18817367 |
| Histamine H4 receptor | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK2... | 18817367 |
| Histamine H4 receptor | EC50 | = | 4.365 | nM | 8.36 | Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells ass... | 18817367 |
| Histamine H4 receptor | Ki | = | 5.129 | nM | 8.29 | Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... | 18817367 |
| Histamine H4 receptor | EC50 | = | 6.607 | nM | 8.18 | Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells asses... | 18817367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18817367 | 10.1021/jm800670r | Rattus norvegicus | 9 |
| 18817367 | 10.1021/jm800670r | Unchecked | 9 |
| 18817367 | 10.1021/jm800670r | Histamine H4 receptor | 6 |
| 18817367 | 10.1021/jm800670r | Liver microsomes | 2 |
| 18817367 | 10.1021/jm800670r | ADMET | 2 |
| 18817367 | 10.1021/jm800670r | Mus musculus | 2 |
| 18817367 | 10.1021/jm800670r | Cannabinoid receptor 2 | 1 |
| 18817367 | 10.1021/jm800670r | Cannabinoid receptor 1 | 1 |
| 18817367 | 10.1021/jm800670r | Delta-type opioid receptor | 1 |
| 18817367 | 10.1021/jm800670r | Kappa-type opioid receptor | 1 |
| 18817367 | 10.1021/jm800670r | Mu-type opioid receptor | 1 |
| 18817367 | 10.1021/jm800670r | Prostaglandin G/H synthase 2 | 1 |
| 18817367 | 10.1021/jm800670r | Prostaglandin G/H synthase 1 | 1 |
| 18817367 | 10.1021/jm800670r | Cytochrome P450 2C9 | 1 |
| 18817367 | 10.1021/jm800670r | Cytochrome P450 2D6 | 1 |
| 18817367 | 10.1021/jm800670r | Cytochrome P450 3A4 | 1 |
| 18817367 | 10.1021/jm800670r | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine