Compound Detail
CHEMBL430841
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Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@@H]4C5CCC(C5)N4Cc4cc(Cl)ccc43)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL430841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGTYAPDOOSGWIN-ZTFYXODMSA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.1
MW (Da)
7.58
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Ki 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 320.0 | nM | Rattus norvegicus |
| F | 7.0 | % | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V2 receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V2 re... | 12372506 |
| Vasopressin V2 receptor | Ki | = | 13.0 | nM | 7.89 | Inhibition of AVP mediated activation of human vasopressin V2 receptor expressed... | 12372506 |
| Vasopressin V1a receptor | Ki | = | 23.0 | nM | 7.64 | Inhibition of AVP mediated activation of human vasopressin V1a receptor expresse... | 12372506 |
| Vasopressin V1a receptor | IC50 | = | 24.0 | nM | 7.62 | Inhibition of [3H]Arg-vasopressin binding to recombinant human vasopressin V1a r... | 12372506 |
| Cytochrome P450 2C9 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of cytochrome P450 2C9 | 12372506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Rattus norvegicus | 20 |
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Vasopressin V2 receptor | 2 |
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Vasopressin V1a receptor | 2 |
| 12372506 | 10.1016/s0960-894x(02)00649-2 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine