Compound Detail
CHEMBL397338
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C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](OC(=O)/C=C/c3ccccc3)C3=C(C)C[C@H](O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL397338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBMSGRZABCNGNX-HFCQRPHLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
5.57
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WI-38 VA13 CHEMBL612807 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.14 | 4.14 | 71700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WI-38 VA13 | IC50 | = | 11500.0 | nM | 4.94 | Growth inhibition of human VA13 cells | 17490878 |
| HepG2 | IC50 | = | 15300.0 | nM | 4.82 | Growth inhibition of human HepG2 cells | 17490878 |
| ADMET | IC50 | = | 71700.0 | nM | 4.14 | Growth inhibition of human WI38 cells | 17490878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17490878 | 10.1016/j.bmcl.2007.04.030 | ATP-dependent translocase ABCB1 | 9 |
| 17490878 | 10.1016/j.bmcl.2007.04.030 | ADMET | 1 |
| 17490878 | 10.1016/j.bmcl.2007.04.030 | WI-38 VA13 | 1 |
| 17490878 | 10.1016/j.bmcl.2007.04.030 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine