Compound Detail
CHEMBL5283313
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CC(=O)O[C@@]1(C)CO[C@@]2(C1)OC(=O)[C@H]([C@@H]1CC[C@]34C[C@]13C=C[C@@H]1[C@@]3(C)CC=C5C[C@@H](c6ccccc6)OC[C@]5(C)[C@@H]3C[C@H](O)[C@]14C)[C@H]2O
Basic Information
| ChEMBL ID | CHEMBL5283313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JATYPLPUWUOWMY-UBAIFJCZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
658.8
MW (Da)
5.82
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth by C... | 36583957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36583957 | 10.1021/acs.jnatprod.2c00971 | HL-60 | 1 |
| 36583957 | 10.1021/acs.jnatprod.2c00971 | A549 | 1 |
Data from ChEMBL 36 via Core Engine