Compound Detail
CHEMBL165020
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COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccc(C(=O)c4ccccc4)cc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL165020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLKIDJXWVWEYDC-HUQHPYTASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
710.8
MW (Da)
5.07
ALogP
9
HBA
2
HBD
149.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7S CHEMBL614328 | IC50 | 10.11 | 10.11 | 0.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7S | IC50 | = | 0.078 | nM | 10.11 | Inhibitory activity against MCF-7 cells after 72 hr cell growth | 12639575 |
| HCT-116 | IC50 | = | 1.1 | nM | 8.96 | Inhibitory activity against HCT116 cells after 24 hr cell growth | 12639575 |
| NCI/ADR-RES | IC50 | = | 70.0 | nM | 7.16 | Inhibitory activity against MCF7-ADR cells after 72 hr cell growth | 12639575 |
| Tubulin | IC50 | = | 7400.0 | nM | 5.13 | Concentration required to reduce the amount of pelleted tubulin | 12639575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12639575 | 10.1016/s0960-894x(02)01023-5 | Tubulin | 1 |
| 12639575 | 10.1016/s0960-894x(02)01023-5 | MCF7S | 1 |
| 12639575 | 10.1016/s0960-894x(02)01023-5 | NCI/ADR-RES | 1 |
| 12639575 | 10.1016/s0960-894x(02)01023-5 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine