Compound Detail
CHEMBL4459849
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C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL4459849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATUHCRPOJACLPO-ZJDHWYOQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
3.93
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 18300.0 | nM | 4.74 | Cytotoxicity against human A549 cells measured after 72 hrs by CCK8 assay | 31117522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31117522 | 10.1021/acs.jnatprod.9b00042 | A549 | 1 |
| 31117522 | 10.1021/acs.jnatprod.9b00042 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine