Compound Detail
CHEMBL277239
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Basic Information
| ChEMBL ID | CHEMBL277239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMQLBXIHBJAOIO-HNNXBMFYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
3.28
ALogP
6
HBA
2
HBD
84.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.28
EC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | EC50 | 7.33 | 7.33 | 47.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Tubulin beta-1 chain CHEMBL1915 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Tubulin alpha chain CHEMBL3658 | IC50 | 5.82 | 5.82 | 1513.6 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 47.0 | nM | 7.33 | Cytotoxicity against human H9 cells | 1919593 |
| Human immunodeficiency virus 1 | IC50 | = | 52.0 | nM | 7.28 | Antiviral activity against HIV1 HTLV-3B in human H9 cells after 3 days by p24 an... | 1919593 |
| Tubulin alpha chain | IC50 | = | 1513.56 | nM | 5.82 | Inhibition of tubulin polymerization interacting at the colchicine binding site. | 10649972 |
| Tubulin beta-1 chain | IC50 | = | 1500.0 | nM | 5.82 | Inhibitory concentration against tubulin assembly | 15582446 |
| Tubulin | IC50 | = | 2000.0 | nM | 5.7 | In vitro inhibition of mammalian tubulin polymerization by 50% | 9599244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4032423 | 10.1021/jm00147a014 | Mus musculus | 4 |
| 15582446 | 10.1016/j.bmcl.2004.07.098 | ADMET | 3 |
| 17350834 | 10.1016/j.bmcl.2007.02.051 | 1A9 | 1 |
| 1919593 | 10.1021/np50074a052 | H9 | 1 |
| 1919593 | 10.1021/np50074a052 | Human immunodeficiency virus 1 | 1 |
| 17350834 | 10.1016/j.bmcl.2007.02.051 | NON-PROTEIN TARGET | 1 |
| 17350834 | 10.1016/j.bmcl.2007.02.051 | KB | 1 |
| 17350834 | 10.1016/j.bmcl.2007.02.051 | DU-145 | 1 |
| 17350834 | 10.1016/j.bmcl.2007.02.051 | PC-3 | 1 |
| 17350834 | 10.1016/j.bmcl.2007.02.051 | LNCaP | 1 |
| 17350834 | 10.1016/j.bmcl.2007.02.051 | MCF7 | 1 |
| 17350834 | 10.1016/j.bmcl.2007.02.051 | A549 | 1 |
| 3560165 | 10.1021/jm00387a028 | Tubulin beta chain | 1 |
| 17350834 | 10.1016/j.bmcl.2007.02.051 | MRC5 | 1 |
| 15582446 | 10.1016/j.bmcl.2004.07.098 | Tubulin beta-1 chain | 1 |
| 15582446 | 10.1016/j.bmcl.2004.07.098 | KB 3-1 | 1 |
| 9599244 | 10.1021/jm980007f | Tubulin | 1 |
| 9599244 | 10.1021/jm980007f | DNA topoisomerase II | 1 |
| 4032423 | 10.1021/jm00147a014 | Tubulin | 1 |
| 10649972 | 10.1021/jm990333a | Tubulin alpha chain | 1 |
Data from ChEMBL 36 via Core Engine