Compound Detail
CHEMBL279142
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Basic Information
| ChEMBL ID | CHEMBL279142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLLYUAYHKVYLTP-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
295.3
MW (Da)
3.34
ALogP
5
HBA
1
HBD
60.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 6.24 | 6.185 | 570.0 | 2 |
| Tubulin beta chain CHEMBL3394 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Tubulin alpha chain CHEMBL3658 | IC50 | 6.24 | 6.24 | 575.4 | 1 |
| Detroit 551 CHEMBL614284 | IC50 | 5.32 | 5.32 | 4770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human Hep3B cells after 48 hrs | 23916255 |
| HL-60 | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human HL60 cells after 48 hrs | 23916255 |
| NCI-H460 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human NCI-H460 cells after 48 hrs | 23916255 |
| Tubulin alpha chain | IC50 | = | 575.44 | nM | 6.24 | Inhibition of tubulin polymerization interacting at the colchicine binding site. | 10649972 |
| Tubulin beta chain | IC50 | = | 570.0 | nM | 6.24 | Inhibition of tubulin polymerization | 8164254 |
| Tubulin | IC50 | = | 570.0 | nM | 6.24 | Inhibition of bovine tubulin polymerization | 7932568 |
| Tubulin | IC50 | = | 740.0 | nM | 6.13 | Inhibition of bovine brain tubulin polymerization (ITP). | 9544215 |
| Detroit 551 | IC50 | = | 4770.0 | nM | 5.32 | Cytotoxicity against human Detroit 551 cells after 48 hrs | 23916255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932568 | 10.1021/jm00046a025 | Tubulin | 2 |
| 9544215 | 10.1021/jm9707479 | Tubulin | 2 |
| 8164254 | 10.1021/jm00034a010 | SK-MEL-5 | 1 |
| 23916255 | 10.1016/j.bmcl.2013.06.083 | NCI-H460 | 1 |
| 23916255 | 10.1016/j.bmcl.2013.06.083 | Detroit 551 | 1 |
| 23916255 | 10.1016/j.bmcl.2013.06.083 | HL-60 | 1 |
| 23916255 | 10.1016/j.bmcl.2013.06.083 | NON-PROTEIN TARGET | 1 |
| 8164254 | 10.1021/jm00034a010 | SF-295 | 1 |
| 8164254 | 10.1021/jm00034a010 | SF-268 | 1 |
| 10649972 | 10.1021/jm990333a | Tubulin alpha chain | 1 |
| 8164254 | 10.1021/jm00034a010 | RXF 393 | 1 |
| 8164254 | 10.1021/jm00034a010 | OVCAR-3 | 1 |
| 8164254 | 10.1021/jm00034a010 | KM-20L2 | 1 |
| 8164254 | 10.1021/jm00034a010 | HCT-116 | 1 |
| 8164254 | 10.1021/jm00034a010 | DMS-114 | 1 |
| 8164254 | 10.1021/jm00034a010 | NCI-H226 | 1 |
| 8164254 | 10.1021/jm00034a010 | Tubulin | 1 |
| 8164254 | 10.1021/jm00034a010 | Tubulin beta chain | 1 |
Data from ChEMBL 36 via Core Engine