Compound Detail
CHEMBL291198
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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](COC(=O)c1ccccc1F)C2
Basic Information
| ChEMBL ID | CHEMBL291198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLXNLLDVVNZOMT-MRXNPFEDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
496.6
MW (Da)
5.10
ALogP
7
HBA
0
HBD
71.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2094134 | IC50 | 5.52 | 5.47 | 3000.0 | 2 |
| Tubulin alpha chain CHEMBL3658 | IC50 | 5.44 | 5.44 | 3630.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of tubulin polymerization with preincubation for 15 minutes at 37 deg... | 8496935 |
| Tubulin alpha chain | IC50 | = | 3630.78 | nM | 5.44 | Inhibition of tubulin polymerization interacting at the colchicine binding site. | 10649972 |
| Tubulin | IC50 | = | 3800.0 | nM | 5.42 | Evaluated for the inhibition of tubulin polymerization without pre-incubation | 8496935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8496935 | 10.1021/jm00057a004 | Tubulin | 3 |
| 10649972 | 10.1021/jm990333a | Tubulin alpha chain | 1 |
| 8496935 | 10.1021/jm00057a004 | KB | 1 |
| 8496935 | 10.1021/jm00057a004 | A549 | 1 |
| 8496935 | 10.1021/jm00057a004 | HCT-8 | 1 |
| 8496935 | 10.1021/jm00057a004 | P388 | 1 |
| 8496935 | 10.1021/jm00057a004 | RPMI-7951 | 1 |
| 8496935 | 10.1021/jm00057a004 | TE-671 | 1 |
| 8496935 | 10.1021/jm00057a004 | Tubulin beta chain | 1 |
Data from ChEMBL 36 via Core Engine