Compound Detail
CHEMBL4085818
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CSc1ccc(/C=C2/C(C)=C(CC(=O)N3CCN(c4ccncc4)CC3)c3cc(F)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4085818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANDQCCXZAQGUEI-ONUIUJJFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
6.01
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 50000.0 | nM | 4.3 | Growth inhibition of mouse CPC300 cells after 72 hrs by CellTiter-Glo reagent ba... | 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