Compound Detail
CHEMBL453161
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C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)/C=C/c5ccc(O)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL453161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBFMAAWJQQWWAC-STLIQRLTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
588.9
MW (Da)
8.97
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-251 CHEMBL615022 | IC50 | 4.39 | 4.39 | 41040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-251 | IC50 | = | 41040.0 | nM | 4.39 | Cytotoxicity against human U251 cells after 48 hrs by SRB assay | 17125233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125233 | 10.1021/np060194h | U-251 | 1 |
Data from ChEMBL 36 via Core Engine