Compound Detail
CHEMBL4284640
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Basic Information
| ChEMBL ID | CHEMBL4284640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDEJPXRNAGKYTH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
5.25
ALogP
5
HBA
2
HBD
63.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thiamine transporter ThiT CHEMBL4295631 | Kd | 6.78 | 6.78 | 168.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thiamine transporter ThiT | Kd | = | 168.0 | nM | 6.78 | Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged T... | 30108823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108823 | 10.1039/C7MD00079K | Thiamine transporter ThiT | 1 |
Data from ChEMBL 36 via Core Engine