Compound Detail
CHEMBL4227122
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COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCCCC(=O)NCCCNCCCCN
Basic Information
| ChEMBL ID | CHEMBL4227122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSZUBXWTKRECIT-ZRDIBKRKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
3.61
ALogP
9
HBA
3
HBD
130.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 4.09 | 4.09 | 81000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 81000.0 | nM | 4.09 | Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay | 28838697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28838697 | 10.1016/j.bmcl.2017.08.024 | DU-145 | 1 |
| 28838697 | 10.1016/j.bmcl.2017.08.024 | PC-3 | 1 |
| 28838697 | 10.1016/j.bmcl.2017.08.024 | HCT-116 | 1 |
| 28838697 | 10.1016/j.bmcl.2017.08.024 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine