Compound Detail
CHEMBL4745524
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Basic Information
| ChEMBL ID | CHEMBL4745524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSBLXIMEXXLTMW-HDJSIYSDSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
368.9
MW (Da)
4.76
ALogP
5
HBA
0
HBD
56.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 13.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 13.0 | nM | 7.89 | Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assess... | 32731087 |
| Vasopressin V1a receptor | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as dec... | 32731087 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of human ERG by QPatch HTX automated patch clamp system | 32731087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32731087 | 10.1016/j.bmcl.2020.127417 | ADMET | 3 |
| 32731087 | 10.1016/j.bmcl.2020.127417 | Vasopressin V1a receptor | 2 |
| 32731087 | 10.1016/j.bmcl.2020.127417 | Vasopressin V2 receptor | 1 |
| 32731087 | 10.1016/j.bmcl.2020.127417 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32731087 | 10.1016/j.bmcl.2020.127417 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine