Compound Detail
CHEMBL2369025
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C=CCC1(CC/C(C)=C/C=C/CC/C=C\[C@@H]2CSC([C@@H]3C[C@@H]3C)=N2)OCCO1
Basic Information
| ChEMBL ID | CHEMBL2369025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOBSGPKBRQCPET-PRMBBSJSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
401.6
MW (Da)
6.09
ALogP
4
HBA
0
HBD
30.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2095182 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin | IC50 | = | 780.0 | nM | 6.11 | Inhibition of tubulin polymerization in human ovarian cancer cell lines | 11960501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11960501 | 10.1021/jm0105171 | A2780 | 1 |
| 11960501 | 10.1021/jm0105171 | Tubulin | 1 |
| 11960501 | 10.1021/jm0105171 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine