Compound Detail
CHEMBL365509
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O=C(c1cc(Cl)nc(Cl)c1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21
Basic Information
| ChEMBL ID | CHEMBL365509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEKDJVBFUIBALF-GOSISDBHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
517.4
MW (Da)
4.05
ALogP
5
HBA
1
HBD
99.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Beta tubulin CHEMBL3186 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 300.0 | nM | 6.52 | Compound was tested for percentage of MCF-7 cells arrested in the G2/M phase | 15546733 |
| Beta tubulin | IC50 | = | 22000.0 | nM | 4.66 | 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 |
| 15546733 | 10.1016/j.bmcl.2004.09.069 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine