Compound Detail
CHEMBL4847431
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C[C@H]1[C@@H](Oc2cc(O)cc(CN(C)C)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL4847431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYPJCJOCMVPOOE-DFAHMUSMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.04
ALogP
7
HBA
1
HBD
69.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H322 CHEMBL614573 | IC50 | 5.17 | 5.17 | 6730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H322 | IC50 | = | 6730.0 | nM | 5.17 | Anticancer activity against human H322 cells assessed as inhibition of cell prol... | 34399390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34399390 | 10.1016/j.ejmech.2021.113754 | HeLa | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | K562 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | HepG2 | 1 |
| 34399390 | 10.1016/j.ejmech.2021.113754 | H322 | 1 |
Data from ChEMBL 36 via Core Engine