Compound Detail
CHEMBL2332365
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O=C(O[C@H]1[C@@H]2CCO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL2332365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDTCMYWFUPXQPA-RWORTQBESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
484.4
MW (Da)
-2.14
ALogP
12
HBA
6
HBD
187.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.23
Kd 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.23 | 4.23 | 58400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | Kd | = | 16.0 | nM | 7.8 | Binding affinity to recombinant Hsp90 alpha (unknown origin) by surface plasmon ... | 23362862 |
| No relevant target | IC50 | = | 58400.0 | nM | 4.23 | Peroxynitrite scavenging activity assessed as inhibition of DHR 123 oxidation af... | 28787158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23362862 | 10.1021/jm301398y | Heat shock protein HSP 90-alpha | 1 |
| 28787158 | 10.1021/acs.jnatprod.7b00139 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine