Compound Detail
CHEMBL5594994
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Clc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
Basic Information
| ChEMBL ID | CHEMBL5594994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFXCGLFTXRJJLT-RUCARUNLSA-N |
3
Targets
5
Activities
2
Assay Types
23
PK Parameters
14
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
4.26
ALogP
7
HBA
0
HBD
71.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 7.79 | 7.79 | 16.2 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.047 | uM.hr | Rattus norvegicus |
| AUC | 0.757 | uM.hr | Rattus norvegicus |
| AUC | 0.148 | uM.hr | Rattus norvegicus |
| AUC | 9.57 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11056.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 14971.0 | ng/ml | Rattus norvegicus |
| CL | 0.013 | mL.min-1.kg-1 | Homo sapiens |
| CL | 51.0 | mL.min-1.g-1 | Mus musculus |
| CL | 36.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 638.0 | nM | Rattus norvegicus |
| Cmax | 135.0 | nM | Rattus norvegicus |
| Cmax | 0.0059 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.107 | ug.mL-1 | Cavia porcellus |
| Cmax | 0.132 | ug.mL-1 | Canis lupus familiaris |
| F | 25.0 | % | Rattus norvegicus |
| F | 13.0 | % | Canis lupus familiaris |
| F | 15.0 | % | Canis lupus familiaris |
| T1/2 | 0.64 | hr | Rattus norvegicus |
| T1/2 | 0.97 | hr | Rattus norvegicus |
| T1/2 | 1.36 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Vd | 2.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition c... | 38165765 |
| Vasopressin V1a receptor | IC50 | = | 0.9 | nM | 9.05 | Antagonist activity at human V1A receptor expressed in human 1321N1 cells assess... | 38165765 |
| Oxytocin receptor | Ki | = | 16.2 | nM | 7.79 | Binding affinity to human Oxytocin receptor assessed as inhibition constant | 38165765 |
| Vasopressin V2 receptor | Ki | = | 40.0 | nM | 7.4 | Displacement of [3H]AVP from human Vasopressin V2 receptor assessed as dissociat... | 38165765 |
| Vasopressin V2 receptor | IC50 | = | 213.0 | nM | 6.67 | Antagonist activity at human V2 receptor | 38165765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38165765 | 10.1021/acs.jmedchem.3c01868 | ADMET | 42 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | No relevant target | 7 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Vasopressin V1a receptor | 2 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Unchecked | 2 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Rattus norvegicus | 2 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Vasopressin V2 receptor | 2 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Oxytocin receptor | 2 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Vasopressin V1b receptor | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Cytochrome P450 1A2 | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Cytochrome P450 2B6 | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Cytochrome P450 2C8 | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Cytochrome P450 2C9 | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Cytochrome P450 2D6 | 1 |
| 38165765 | 10.1021/acs.jmedchem.3c01868 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine