Compound Detail
CHEMBL49847
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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](OC(=O)c1ccncc1)CC2
Basic Information
| ChEMBL ID | CHEMBL49847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWATZKGHUVXYMO-FQEVSTJZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
4.70
ALogP
8
HBA
0
HBD
84.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2095182 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Tubulin alpha chain CHEMBL3658 | IC50 | 6.25 | 6.25 | 562.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| CA46 CHEMBL612566 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin alpha chain | IC50 | = | 562.34 | nM | 6.25 | Inhibition of tubulin polymerization interacting at the colchicine binding site. | 10649972 |
| Tubulin | IC50 | = | 560.0 | nM | 6.25 | Inhibition of Tubulin polymerization after 20 minutes of administration at 30 de... | 9083485 |
| Unchecked | IC50 | = | 560.0 | nM | 6.25 | Inhibition of tubulin polymerization | 14987069 |
| CA46 | IC50 | = | 2800.0 | nM | 5.55 | Inhibits the growth of the human Burkitt lymphoma CA46 cell | 9083485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649972 | 10.1021/jm990333a | Tubulin alpha chain | 1 |
| 9083485 | 10.1021/jm960663k | Tubulin | 1 |
| 9083485 | 10.1021/jm960663k | Tubulin alpha chain | 1 |
| 9083485 | 10.1021/jm960663k | CA46 | 1 |
| 14987069 | 10.1021/np030373o | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine