Compound Detail
CHEMBL5542954
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O=C([C@H]1CC[C@H](c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5542954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVMCMSPTEBIBOR-QAQDUYKDSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.0
MW (Da)
2.90
ALogP
7
HBA
0
HBD
78.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.31
Ki 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.001 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 3.0 | 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 | = | 0.2 | nM | 9.7 | Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition c... | 38165765 |
| Vasopressin V1a receptor | IC50 | = | 4.9 | nM | 8.31 | Antagonist activity at human V1A receptor expressed in human 1321N1 cells assess... | 38165765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38165765 | 10.1021/acs.jmedchem.3c01868 | ADMET | 5 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Vasopressin V1a receptor | 2 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Unchecked | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine