Compound Detail
CHEMBL2016591
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CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2016591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTAPVNBKPIYNCH-FDHZAUBXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
3.93
ALogP
8
HBA
2
HBD
135.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.58 | 4.42 | 26490.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 26490.0 | nM | 4.58 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 22472043 |
| A549 | IC50 | = | 54420.0 | nM | 4.26 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 22472043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22472043 | 10.1016/j.bmc.2012.03.001 | A549 | 3 |
| 33269591 | 10.1021/acs.jnatprod.0c00364 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine