Compound Detail
CHEMBL539907
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CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)[C@]2(C)[C@H]3CC=C4[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL539907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHPUYVYFNUDTGJ-QJPZVTGISA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
6.32
ALogP
6
HBA
2
HBD
110.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.33
Ki 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| KB CHEMBL398 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 4.75 | 4.75 | 17800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against human HCT116 cells | 19572612 |
| KB | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against human KB cells | 19572612 |
| MCF7 | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human MCF7 cells | 19572612 |
| Bcl-2-like protein 1 | Ki | = | 17800.0 | nM | 4.75 | Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition bi... | 19572612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19572612 | 10.1021/np900192r | HCT-116 | 1 |
| 19572612 | 10.1021/np900192r | KB | 1 |
| 19572612 | 10.1021/np900192r | MCF7 | 1 |
| 19572612 | 10.1021/np900192r | Bcl-2-like protein 1 | 1 |
| 19572612 | 10.1021/np900192r | L1210 | 1 |
Data from ChEMBL 36 via Core Engine