Compound Detail
CHEMBL307483
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CN(C)C1CCN(C(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)CCC2(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL307483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICRPTZMWRJGNQI-CLIDGEQKSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
7.23
ALogP
4
HBA
1
HBD
73.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL2868 | Ki | 9.8 | 9.505 | 0.2 | 2 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | Ki | 9.11 | 9.015 | 0.8 | 2 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 8.92 | 8.92 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 0.16 | nM | 9.8 | Binding affinity at Vasopressin V1a receptor, performed using [3H]AVP on rat liv... | 12036368 |
| Vasopressin V1a receptor | Ki | = | 0.62 | nM | 9.21 | Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CH... | 12036368 |
| Vasopressin V1a receptor | Ki | = | 0.62 | nM | 9.21 | Evaluated for the binding affinity towards vasopressin (V1A) receptor in rat liv... | 11755361 |
| Vasopressin V2 receptor | Ki | = | 0.77 | nM | 9.11 | Binding affinity at Vasopressin V2 receptor, performed using [3H]AVP on rat kidn... | 12036368 |
| Vasopressin V2 receptor | Ki | = | 1.19 | nM | 8.92 | Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO... | 12036368 |
| Vasopressin V2 receptor | Ki | = | 1.19 | nM | 8.92 | Evaluated for the binding affinity towards vasopressin (V2) receptor in rat kidn... | 11755361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036368 | 10.1021/jm010544r | Vasopressin V2 receptor | 3 |
| 12036368 | 10.1021/jm010544r | Vasopressin V1a receptor | 2 |
| 12036368 | 10.1021/jm010544r | Unchecked | 1 |
| 11755361 | 10.1016/s0960-894x(01)00723-5 | Vasopressin V1a receptor | 1 |
| 11755361 | 10.1016/s0960-894x(01)00723-5 | Vasopressin V2 receptor | 1 |
| 11755361 | 10.1016/s0960-894x(01)00723-5 | Vasopressin receptor | 1 |
Data from ChEMBL 36 via Core Engine