Compound Detail
CHEMBL364096
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CN1CCN(CCOC(=O)N2CCc3cc(S(=O)(=O)N4C[C@H](c5ccccc5)NC4=O)ccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL364096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSOGWUXBQKMIIU-JOCHJYFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
1.89
ALogP
7
HBA
1
HBD
102.5
PSA (Ų)
0.63
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta tubulin CHEMBL3186 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta tubulin | IC50 | = | 30000.0 | nM | 4.52 | Compound was tested for inhibition of tubulin polymerisation | 15546733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546733 | 10.1016/j.bmcl.2004.09.069 | Beta tubulin | 1 |
| 15546733 | 10.1016/j.bmcl.2004.09.069 | HCT-116 | 1 |
| 15546733 | 10.1016/j.bmcl.2004.09.069 | A549 | 1 |
| 15546733 | 10.1016/j.bmcl.2004.09.069 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine