Compound Detail
CHEMBL87351
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Basic Information
| ChEMBL ID | CHEMBL87351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHJPVIGLQHLUFI-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
4.92
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Ki 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL1889 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Sodium- and chloride-dependent glycine transporter 2 CHEMBL3195 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Sodium- and chloride-dependent glycine transporter 1 CHEMBL4556 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 5.61 | 5.61 | 2460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Ki | = | 120.0 | nM | 6.92 | Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CH... | 12036368 |
| Sodium- and chloride-dependent glycine transporter 2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells | 21141920 |
| Sodium- and chloride-dependent glycine transporter 1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells | 21141920 |
| Vasopressin V2 receptor | Ki | = | 2460.0 | nM | 5.61 | Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO... | 12036368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21141920 | 10.1021/jm101031u | ADMET | 2 |
| 12036368 | 10.1021/jm010544r | Vasopressin V1a receptor | 1 |
| 12036368 | 10.1021/jm010544r | Vasopressin V2 receptor | 1 |
| 12036368 | 10.1021/jm010544r | Unchecked | 1 |
| 21141920 | 10.1021/jm101031u | Sodium- and chloride-dependent glycine transporter 1 | 1 |
| 21141920 | 10.1021/jm101031u | Sodium- and chloride-dependent glycine transporter 2 | 1 |
| 21141920 | 10.1021/jm101031u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine