Compound Detail
CHEMBL191213
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O=C(NC1CCCCC1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
Basic Information
| ChEMBL ID | CHEMBL191213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKLKPZNKVAWYFO-OAQYLSRUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.55
ALogP
4
HBA
2
HBD
98.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta tubulin CHEMBL3186 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta tubulin | IC50 | = | 2000.0 | nM | 5.7 | Compound was tested for inhibition of tubulin polymerisation | 15546733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546733 | 10.1016/j.bmcl.2004.09.069 | NCI/ADR-RES | 1 |
| 15546733 | 10.1016/j.bmcl.2004.09.069 | HCT-15 | 1 |
| 15546733 | 10.1016/j.bmcl.2004.09.069 | A498 | 1 |
| 15546733 | 10.1016/j.bmcl.2004.09.069 | NCI-H226 | 1 |
| 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 |
| 15546733 | 10.1016/j.bmcl.2004.09.069 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine