Compound Detail
CHEMBL5198643
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O=C(O)C[C@H](NC(=O)C1CCCN(S(=O)(=O)c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)C1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5198643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWQZQOYBMBRIAX-MHTVFEQDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
0.32
ALogP
9
HBA
5
HBD
215.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate kinase PKLR CHEMBL1075126 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate kinase PKLR | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based l... | 35290845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35290845 | 10.1016/j.ejmech.2022.114270 | Pyruvate kinase PKLR | 2 |
Data from ChEMBL 36 via Core Engine