Compound Detail
CHEMBL2431148
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C/C=C(\C=O)[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]13C
Basic Information
| ChEMBL ID | CHEMBL2431148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQIQFZVEWSZZEF-ODZCDXGJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
3.82
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.34 | 4.34 | 45600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 45600.0 | nM | 4.34 | Cytotoxicity against human A549 cells after 24 hrs by MTT assay | 24050254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24050254 | 10.1021/np400174f | ADMET | 1 |
| 24050254 | 10.1021/np400174f | A549 | 1 |
| 24050254 | 10.1021/np400174f | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine