Compound Detail
CHEMBL4104867
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COc1cc(/C=C2/C(C)=C(CC(=O)N(C)CCN(C)C(=O)[C@@H](N)C(C)C)c3cc(F)ccc32)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4104867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYRBQFLGJHIPCB-NPGHDISISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
4.47
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 697 CHEMBL2366253 | EC50 | 6.02 | 6.02 | 960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 697 | EC50 | = | 960.0 | nM | 6.02 | Growth inhibition of human 697 cells after 72 hrs by CellTiter-Glo reagent based... | 28935266 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28935266 | 10.1016/j.bmcl.2017.09.022 | Unchecked | 2 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | HT-29 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | PC-3 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | MDA-MB-231 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | Raji | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | Jurkat E6.1 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | REH | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | 697 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | BJ | 1 |
Data from ChEMBL 36 via Core Engine