Compound Detail
CHEMBL92041
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O=C1O/C(=C\Cn2cc(C(F)(F)F)c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL92041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNDOSXSVVXIDRN-ODLFYWEKSA-N |
10
Targets
17
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
3.64
ALogP
7
HBA
1
HBD
99.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 17 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEL CHEMBL613888 | IC50 | 6.52 | 6.2486 | 300.0 | 7 |
| MOLT-4 CHEMBL614177 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| FM3A CHEMBL614297 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.7 | 4.46 | 20000.0 | 2 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10411487 | 10.1021/jm991017z | HEL | 8 |
| 10411487 | 10.1021/jm991017z | HeLa | 2 |
| 10411487 | 10.1021/jm991017z | L1210 | 1 |
| 10411487 | 10.1021/jm991017z | FM3A | 1 |
| 10411487 | 10.1021/jm991017z | MOLT-4 | 1 |
| 10411487 | 10.1021/jm991017z | CCRF-CEM | 1 |
| 10411487 | 10.1021/jm991017z | MIA PaCa-2 | 1 |
| 10411487 | 10.1021/jm991017z | MCF7 | 1 |
| 10411487 | 10.1021/jm991017z | HEp-2 | 1 |
| 17341060 | 10.1021/jm061445m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine