Compound Detail
CHEMBL2017896
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CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=CC(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2017896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATRUKXICYIPDEJ-LXGCCNARSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
4.53
ALogP
7
HBA
2
HBD
118.0
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 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.11 | 4.085 | 77740.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 77740.0 | nM | 4.11 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 22472043 |
| A549 | IC50 | = | 87770.0 | nM | 4.06 | 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 |
Data from ChEMBL 36 via Core Engine