Compound Detail
CHEMBL207218
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CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](CO)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O)/C=C/[C@@H]1OC(=O)C=CC1(C)C
Basic Information
| ChEMBL ID | CHEMBL207218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJLUVRWQLBCKMI-CRHOLKEQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
570.8
MW (Da)
6.15
ALogP
6
HBA
3
HBD
121.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HPAC CHEMBL612595 | IC50 | 10.42 | 10.42 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HPAC | IC50 | = | 0.0382 | nM | 10.42 | Cytotoxicity against human HPAC cell line | 16617017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16617017 | 10.1016/j.bmcl.2006.03.056 | Mus musculus | 2 |
| 16617017 | 10.1016/j.bmcl.2006.03.056 | HPAC | 1 |
Data from ChEMBL 36 via Core Engine