Compound Detail
CHEMBL5590652
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Basic Information
| ChEMBL ID | CHEMBL5590652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVRLCWZHFXATFE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
357.8
MW (Da)
4.66
ALogP
5
HBA
0
HBD
56.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
EC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate kinase PKM CHEMBL1075189 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| CAL-27 CHEMBL1075408 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Epithelial cell CHEMBL614488 | IC50 | 4.41 | 4.41 | 39250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate kinase PKM | EC50 | = | 0.6 | nM | 9.22 | Activation of PKM2 (unknown origin) by LDH enzyme coupled assay | 39149105 |
| CAL-27 | IC50 | = | 790.0 | nM | 6.1 | Cytotoxicity against human CAL-27 cells incubated for 24 hrs by Alamar blue assa... | 39149105 |
| Epithelial cell | IC50 | = | 39250.0 | nM | 4.41 | Cytotoxicity against normal epithelial cells (unknown origin) incubated for 24 h... | 39149105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39149105 | 10.1039/d4md00042k | CAL-27 | 12 |
| 39149105 | 10.1039/d4md00042k | Epithelial cell | 1 |
| 39149105 | 10.1039/d4md00042k | Unchecked | 1 |
| 39149105 | 10.1039/d4md00042k | Pyruvate kinase PKM | 1 |
Data from ChEMBL 36 via Core Engine