Compound Detail
CHEMBL443498
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
O=C(Nc1ccc(C(=O)N2C[C@@H]3C4CCC(C4)N3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL443498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCEVNDYZCVEEJT-YASXMZIQSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.1
MW (Da)
7.27
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 650.0 | nM | Rattus norvegicus |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 re... | 12372506 |
| Vasopressin V2 receptor | Ki | = | 9.0 | nM | 8.05 | Inhibition of AVP mediated activation of human vasopressin V2 receptor expressed... | 12372506 |
| Vasopressin V1a receptor | IC50 | = | 24.0 | nM | 7.62 | Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a r... | 12372506 |
| Vasopressin V1a receptor | Ki | = | 130.0 | nM | 6.89 | Inhibition of AVP mediated activation of human vasopressin V1a receptor expresse... | 12372506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Rattus norvegicus | 13 |
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Vasopressin V2 receptor | 2 |
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Vasopressin V1a receptor | 2 |
Data from ChEMBL 36 via Core Engine