Compound Detail
CHEMBL4551600
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CC[C@H](C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(C=O)=C[C@H]3[C@@H]1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL4551600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHFSCIFWCUYTJV-LXXAOEIBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
2.62
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 900.0 | nM | 6.05 | 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