Compound Detail
CHEMBL55754
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Basic Information
| ChEMBL ID | CHEMBL55754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCAPHIRVDIMADR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
202.4
MW (Da)
2.42
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium- and chloride-dependent creatine transporter 1 CHEMBL3814 | Ki | 5.68 | 5.34 | 2100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium- and chloride-dependent creatine transporter 1 | Ki | = | 2100.0 | nM | 5.68 | Inhibition of [3H]choline brain uptake through choline transporter was determine... | 15149650 |
| Sodium- and chloride-dependent creatine transporter 1 | Ki | = | 10000.0 | nM | 5.0 | Binding affinity towards blood brain barrier choline transporter at 10 uM using ... | 15050618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15050618 | 10.1016/j.bmcl.2003.10.074 | Sodium- and chloride-dependent creatine transporter 1 | 1 |
| 15149650 | 10.1016/j.bmcl.2004.04.020 | Sodium- and chloride-dependent creatine transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine