Compound Detail
CHEMBL4065134
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COc1cc(/C=C2/C(C)=C(CC(=O)N3CCN(c4ccncc4)CC3)c3cc(F)ccc32)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4065134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOQVDDFRLFJITM-MYYYXRDXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
5.31
ALogP
6
HBA
0
HBD
64.1
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| REH CHEMBL2366320 | EC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| REH | EC50 | = | 27000.0 | nM | 4.57 | Growth inhibition of human REH 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 | PC-3 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | HT-29 | 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