Compound Detail
CHEMBL81794
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Basic Information
| ChEMBL ID | CHEMBL81794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVNAMCTZUAWVMY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
290.3
MW (Da)
3.09
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat E6.1 CHEMBL4296446 | IC50 | 6.31 | 6.31 | 486.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 4.01 | 4.01 | 98000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat E6.1 | IC50 | = | 486.0 | nM | 6.31 | Anticancer activity against human Jurkat E6-1 cells assessed as reduction in cel... | 25466200 |
| MV4-11 | IC50 | = | 1250.0 | nM | 5.9 | Anticancer activity against human MV4-11 cells assessed as reduction in cell pro... | 25466200 |
| NON-PROTEIN TARGET | IC50 | = | 1770.0 | nM | 5.75 | Anticancer activity against human Saos2 cells assessed as reduction in cell prol... | 25466200 |
| Tubulin | IC50 | = | 98000.0 | nM | 4.01 | In vitro inhibition of purified bovine brain tubulin polymerisation in the absen... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25466200 | 10.1016/j.bmcl.2014.10.090 | U2OS | 3 |
| 25466200 | 10.1016/j.bmcl.2014.10.090 | MV4-11 | 2 |
| 25466200 | 10.1016/j.bmcl.2014.10.090 | ADMET | 2 |
| 25466200 | 10.1016/j.bmcl.2014.10.090 | Tubulin | 2 |
| - | 10.1016/S0960-894X(01)81034-9 | Tubulin | 1 |
| 25466200 | 10.1016/j.bmcl.2014.10.090 | Jurkat E6.1 | 1 |
| 25466200 | 10.1016/j.bmcl.2014.10.090 | NON-PROTEIN TARGET | 1 |
| 25466200 | 10.1016/j.bmcl.2014.10.090 | SAOS-2 | 1 |
Data from ChEMBL 36 via Core Engine