Compound Detail
CHEMBL4756212
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
Cc1ccccc1N1CCN(C(=O)N2C[C@@H](C(=O)C3CCCC3)Cc3cc(Cl)ccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4756212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJADXPRPSPYOJG-QFIPXVFZSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
466.0
MW (Da)
5.33
ALogP
3
HBA
0
HBD
43.9
PSA (Ų)
0.62
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.62
Ki 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 72.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 170.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 235.0 | 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 | = | 0.6 | nM | 9.22 | Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assess... | 32736211 |
| Vasopressin V1a receptor | IC50 | = | 2.4 | nM | 8.62 | Antagonist activity at human V1a receptor expressed in human 1321N1 cells assess... | 32736211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32736211 | 10.1016/j.bmcl.2020.127416 | ADMET | 5 |
| 32736211 | 10.1016/j.bmcl.2020.127416 | Vasopressin V1a receptor | 2 |
Data from ChEMBL 36 via Core Engine