Compound Detail
CHEMBL1093058
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Basic Information
| ChEMBL ID | CHEMBL1093058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJILKXZJMQURGL-CYBMUJFWSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
3.81
ALogP
4
HBA
0
HBD
21.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Ki 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H1 receptor CHEMBL231 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Homo sapiens |
| CL | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H1 receptor | Ki | = | 4.4 | nM | 8.36 | Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO... | 20188547 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human ERG expressed in HEK cells assessed as blockade of potassium... | 20188547 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Unchecked | 5 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Homo sapiens | 2 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Caco-2 | 2 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Histamine H1 receptor | 1 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Muscarinic acetylcholine receptor M1 | 1 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Cytochrome P450 2D6 | 1 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Cytochrome P450 3A4 | 1 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Rattus norvegicus | 1 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | Brain | 1 |
| 20188547 | 10.1016/j.bmcl.2010.01.134 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine