Compound Detail
CHEMBL2048725
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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccc(C(F)(F)F)cc3)c2)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL2048725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWROJOBYLXJBCN-FDYZEBBJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
2.99
ALogP
4
HBA
3
HBD
111.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 147.0 | nM | 6.83 | Cytotoxicity against human HT-29 cells after 48 hrs by XTT assay | 22727370 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22727370 | 10.1016/j.bmc.2012.05.059 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine