Compound Detail
CHEMBL255550
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Basic Information
| ChEMBL ID | CHEMBL255550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOQRXXFASFGVQD-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
2.68
ALogP
5
HBA
2
HBD
72.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.87
EC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.87 | 7.87 | 13.6 | 1 |
| Transketolase CHEMBL4983 | Kd | 7.19 | 7.19 | 64.0 | 1 |
| Transketolase CHEMBL4983 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 13.58 | nM | 7.87 | Binding affinity to His8-tagged Lactococcus lactis ThiT expressed in Lactococcus... | - |
| Transketolase | Kd | = | 64.0 | nM | 7.19 | Inhibition of apo-transketolase by coupled TPPK/Apo-TK enzymatic assay | 18182286 |
| Transketolase | EC50 | = | 2600.0 | nM | 5.58 | Inhibition of transketolase in human HCT116 cells | 18182286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18182286 | 10.1016/j.bmcl.2007.11.098 | Transketolase | 3 |
| 18182286 | 10.1016/j.bmcl.2007.11.098 | Thiamine pyrophosphokinase 1 | 1 |
| - | 10.1039/C6MD00022C | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine