Compound Detail
CHEMBL444177
QUASSIMARIN Enter ChEMBL ID:
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CC[C@](C)(OC(C)=O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@]32[C@@H]14
Basic Information
| ChEMBL ID | CHEMBL444177 |
| Name | QUASSIMARIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXMIXHYJCNZLFE-ZXNWRKIUSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
0.21
ALogP
11
HBA
3
HBD
165.9
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
EC50 1 meas. best 7.05
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human HL60 cells assessed as inhibition of [3... | 11754601 |
| HL-60 | EC50 | = | 90.0 | nM | 7.05 | Induction of cell differentiation in human HL60 cells assessed as superoxide ani... | 11754601 |
| HL-60 | IC50 | = | 130.0 | nM | 6.89 | Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft... | 11754601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754601 | 10.1021/np010212p | HL-60 | 4 |
| 11141127 | 10.1021/np000260u | KB | 1 |
| 11141127 | 10.1021/np000260u | A549 | 1 |
| 11141127 | 10.1021/np000260u | HCT-8 | 1 |
| 11141127 | 10.1021/np000260u | CAKI-1 | 1 |
| 11141127 | 10.1021/np000260u | MCF7 | 1 |
| 11141127 | 10.1021/np000260u | SK-MEL-2 | 1 |
Data from ChEMBL 36 via Core Engine