Compound Detail
CHEMBL3609603
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C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL3609603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBKKEZLIABHSGY-DOYQYKRZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.5
MW (Da)
-1.46
ALogP
15
HBA
9
HBD
245.3
PSA (Ų)
0.17
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate kinase PKM CHEMBL1075189 | IC50 | 6.19 | 6.19 | 650.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate kinase PKM | IC50 | = | 650.0 | nM | 6.19 | Inhibition of recombinant PKM2 (unknown origin) Ser205, Asp177, Asp178, Lys207, ... | 34726055 |
| Pyruvate kinase PKM | IC50 | = | 650.0 | nM | 6.19 | Inhibition of PKM2 (unknown origin) | 34355179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26299900 | 10.1021/acs.jnatprod.5b00290 | Cortical neurone | 1 |
| 34726055 | 10.1021/acs.jmedchem.1c00981 | Pyruvate kinase PKM | 1 |
| 34355179 | 10.1039/D1MD00045D | Pyruvate kinase PKM | 1 |
Data from ChEMBL 36 via Core Engine