Compound Detail
CHEMBL1837040
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Basic Information
| ChEMBL ID | CHEMBL1837040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWHITGKBRLEYSC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
3.56
ALogP
6
HBA
0
HBD
67.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.32
EC50 1 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 6.67 | 6.67 | 215.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.45 | 4.45 | 35200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | IC50 | = | 4.8 | nM | 8.32 | Antagonist activity at human V1A receptor expressed in CHO cells assessed as inh... | 21885275 |
| Vasopressin V2 receptor | EC50 | = | 215.0 | nM | 6.67 | Agonist activity at human V2 receptor | 21885275 |
| Vasopressin V2 receptor | IC50 | = | 4500.0 | nM | 5.35 | Antagonist activity at human V2 receptor | 21885275 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 35200.0 | nM | 4.45 | Displacement of [3H]dofetilide from human ERG transfected in HEK293 cells by flu... | 21885275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Vasopressin V2 receptor | 2 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Vasopressin V1a receptor | 1 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Liver microsomes | 1 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Cytochrome P450 1A2 | 1 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Cytochrome P450 2C9 | 1 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Cytochrome P450 2C19 | 1 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Cytochrome P450 2D6 | 1 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Cytochrome P450 3A4 | 1 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Unchecked | 1 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21885275 | 10.1016/j.bmcl.2011.08.038 | CHO | 1 |
Data from ChEMBL 36 via Core Engine