Compound Detail
CHEMBL252086
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Basic Information
| ChEMBL ID | CHEMBL252086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMCOIDTUMNWFER-UHFFFAOYSA-M |
| Parent Compound | CHEMBL256832 |
| Active Moiety | CHEMBL256832 |
1
Targets
3
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
264.4
MW (Da)
1.21
ALogP
4
HBA
2
HBD
63.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.75
Kd 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transketolase CHEMBL4983 | EC50 | 7.75 | 7.665 | 18.0 | 2 |
| Transketolase CHEMBL4983 | Kd | 7.48 | 7.48 | 33.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1250.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 41.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 25002.84 | nM | Rattus norvegicus |
| MRT | 0.72 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transketolase | EC50 | = | 18.0 | nM | 7.75 | Inhibition of transketolase in human HCT116 cells | 18083562 |
| Transketolase | EC50 | = | 26.0 | nM | 7.58 | Inhibition of human transketolase in HCT116 cells | 18267359 |
| Transketolase | Kd | = | 33.0 | nM | 7.48 | Inhibition of transketolase by TPPK/apo-TK coupled assay | 18267359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083562 | 10.1016/j.bmcl.2007.11.100 | Rattus norvegicus | 5 |
| 18267359 | 10.1016/j.bmcl.2007.11.101 | Mus musculus | 3 |
| 18267359 | 10.1016/j.bmcl.2007.11.101 | Transketolase | 2 |
| 18083562 | 10.1016/j.bmcl.2007.11.100 | Transketolase | 1 |
| 18267359 | 10.1016/j.bmcl.2007.11.101 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine