Compound Detail
CHEMBL187414
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Basic Information
| ChEMBL ID | CHEMBL187414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOUZFEHOYOKLBO-QGZVFWFLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
3.02
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Beta tubulin CHEMBL3186 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human A549 cells by MTT assay | 21983438 |
| HCT-116 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human HCT116 cells by MTT assay | 21983438 |
| NCI-H460 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human NCI-H460 cells by MTT assay | 21983438 |
| Beta tubulin | IC50 | = | 6000.0 | nM | 5.22 | Compound was tested for inhibition of tubulin polymerisation | 15546733 |
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of tubulin polymerization | 21983438 |
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 |
| 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 |
| 21983438 | 10.1016/j.bmcl.2011.09.025 | Unchecked | 1 |
| 21983438 | 10.1016/j.bmcl.2011.09.025 | A549 | 1 |
| 21983438 | 10.1016/j.bmcl.2011.09.025 | HCT-116 | 1 |
| 21983438 | 10.1016/j.bmcl.2011.09.025 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine