Compound Detail
CHEMBL2425899
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C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)CC1
Basic Information
| ChEMBL ID | CHEMBL2425899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OREZSJCFUWZSNV-IFSXWDJTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
5.51
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.41
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 510.0 | nM | 6.29 | Cytotoxicity against human MCF7/ADR cells after 72 hrs | 23994325 |
| MCF7 | IC50 | = | 990.0 | nM | 6.0 | Cytotoxicity against human MCF7 cells after 72 hrs | 23994325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23994325 | 10.1016/j.ejmech.2013.08.003 | Tubulin | 1 |
| 23994325 | 10.1016/j.ejmech.2013.08.003 | NON-PROTEIN TARGET | 1 |
| 23994325 | 10.1016/j.ejmech.2013.08.003 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine