Compound Detail
CHEMBL217667
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C#CC[C@H](/C=C/C(C)=C/[C@@H](O)[C@H]1C[C@@H](OC)C[C@@](O)(Cc2nc(/C=C(\C)[C@@H]3O[C@@H]4C/C=C/c5nc(co5)[C@H]5C[C@H](O)C[C@@H](C[C@H]6CC(=C)C[C@H](C/C=C\C(=O)O[C@@H]([C@H]4C)[C@H]3C)O6)O5)co2)O1)OC
Basic Information
| ChEMBL ID | CHEMBL217667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFCPSFLWZFKTME-ZFLJMKJUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
943.1
MW (Da)
7.48
ALogP
15
HBA
3
HBD
194.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.32
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NALM-6 | IC50 | = | 4.8 | nM | 8.32 | Effect on proliferation of human B-lineage acute lymphoblastic leukemia cell lin... | 11354372 |
| BT-20 | IC50 | = | 12.6 | nM | 7.9 | Effect on proliferation of human breast cancer cell line BT-20 by MTT assay meth... | 11354372 |
| U373 MG | IC50 | = | 27.4 | nM | 7.56 | Effect on proliferation of human brain tumor (glioblastoma) cell line U373 by MT... | 11354372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11354372 | 10.1016/s0960-894x(01)00191-3 | NALM-6 | 7 |
| 11354372 | 10.1016/s0960-894x(01)00191-3 | BT-20 | 7 |
| 11354372 | 10.1016/s0960-894x(01)00191-3 | U373 MG | 5 |
| 11354372 | 10.1016/s0960-894x(01)00191-3 | Candida albicans | 1 |
| 11354372 | 10.1016/s0960-894x(01)00191-3 | Saccharomyces pastorianus | 1 |
Data from ChEMBL 36 via Core Engine