Compound Detail
CHEMBL1094618
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CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc(O)cc(O)c1)O2
Basic Information
| ChEMBL ID | CHEMBL1094618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVIHLQPNGRNSIC-CEMXSPGASA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
5.45
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-266 CHEMBL2366315 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
| RPMI-8226 CHEMBL614882 | EC50 | 5.15 | 5.15 | 7100.0 | 1 |
| BJ CHEMBL614358 | EC50 | 5.12 | 5.12 | 7500.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 5.07 | 5.07 | 8500.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 4.91 | 4.91 | 12300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-266 | EC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human U266 cells assessed as viable cells after 72 hrs by c... | 20192247 |
| HeLa | EC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against human HeLa cells assessed as viable cells after 72 hrs by c... | 20192247 |
| RPMI-8226 | EC50 | = | 7100.0 | nM | 5.15 | Cytotoxicity against human RPMI8226 cells assessed as viable cells after 72 hrs ... | 20192247 |
| BJ | EC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human BJ cells assessed as viable cells after 72 hrs by cal... | 20192247 |
| THP-1 | EC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against human THP1 cells after 72 hrs by erythosin B staining metho... | 20192247 |
| CCRF-CEM | EC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against human CEM cells assessed as viable cells after 72 hrs by ca... | 20192247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20192247 | 10.1021/np900681y | MCF7 | 1 |
| 20192247 | 10.1021/np900681y | CCRF-CEM | 1 |
| 20192247 | 10.1021/np900681y | RPMI-8226 | 1 |
| 20192247 | 10.1021/np900681y | U-266 | 1 |
| 20192247 | 10.1021/np900681y | HeLa | 1 |
| 20192247 | 10.1021/np900681y | BJ | 1 |
| 20192247 | 10.1021/np900681y | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine