Compound Detail
CHEMBL1229798
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Basic Information
| ChEMBL ID | CHEMBL1229798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZWYDZMWPANLMB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
259.3
MW (Da)
0.55
ALogP
4
HBA
2
HBD
75.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thiamine transporter ThiT CHEMBL4295631 | Kd | 9.74 | 9.74 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thiamine transporter ThiT | Kd | = | 0.18 | nM | 9.74 | Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged T... | 30108823 |
| Unchecked | Kd | = | 20.0 | nM | 7.7 | Binding affinity to Aspergillus oryzae RNA TPP riboswitch after 40 hrs by SDS-PA... | 29097169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29097169 | 10.1016/j.bmcl.2017.10.052 | Unchecked | 1 |
| 30108823 | 10.1039/C7MD00079K | Thiamine transporter ThiT | 1 |
Data from ChEMBL 36 via Core Engine