Compound Detail
CHEMBL5173331
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCCN3CCOCC3)c3cc(Cl)ccc32)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL5173331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYOACBAGBBAJMW-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
575.1
MW (Da)
6.00
ALogP
5
HBA
2
HBD
73.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.03
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 7.03 | 7.03 | 93.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 817.0 | ng.hr.mL-1 | Mus musculus |
| CL | 69.0 | ml/min | Rattus norvegicus |
| Cmax | 787.62 | nM | Mus musculus |
| T1/2 | 0.9333 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of conivaptan-red from SNAP-tagged V2 receptor (unknown origin) exp... | 35363466 |
| Vasopressin V2 receptor | IC50 | = | 93.33 | nM | 7.03 | Antagonist activity at human V2 receptor expressed in CHO cells assessed as redu... | 35363466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35363466 | 10.1021/acs.jmedchem.2c00011 | Vasopressin V2 receptor | 9 |
| 35363466 | 10.1021/acs.jmedchem.2c00011 | ADMET | 8 |
| 35363466 | 10.1021/acs.jmedchem.2c00011 | Mus musculus | 4 |
| 35363466 | 10.1021/acs.jmedchem.2c00011 | Unchecked | 3 |
| 35363466 | 10.1021/acs.jmedchem.2c00011 | No relevant target | 1 |
| 35363466 | 10.1021/acs.jmedchem.2c00011 | Kidney | 1 |
Data from ChEMBL 36 via Core Engine