Compound Detail
CHEMBL1241752
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CC(C)=CCC/C(C)=C/COc1cc(O)c2c(=O)c(OC/C=C(\C)CCC=C(C)C)c(-c3ccc(O)cc3)oc2c1
Basic Information
| ChEMBL ID | CHEMBL1241752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGWZSRXDPLOEDZ-RPCRKUJJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
9.01
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay | 20619940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20619940 | 10.1016/j.ejmech.2010.06.025 | HeLa | 1 |
| 20619940 | 10.1016/j.ejmech.2010.06.025 | A549 | 1 |
| 20619940 | 10.1016/j.ejmech.2010.06.025 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine