Compound Detail
CHEMBL487725
PREUSSOMERIN D Enter ChEMBL ID:
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O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O
Basic Information
| ChEMBL ID | CHEMBL487725 |
| Name | PREUSSOMERIN D |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEMPTCPFSPBRLS-WAPOTWQKSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
364.3
MW (Da)
1.77
ALogP
7
HBA
2
HBD
97.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.18 | 4.782 | 6600.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 6600.0 | nM | 5.18 | Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 9800.0 | nM | 5.01 | Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against HEK293T cells assessed as decrease in cell viability after ... | 27560695 |
| NON-PROTEIN TARGET | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... | 27560695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27560695 | 10.1021/acs.jnatprod.6b00639 | NON-PROTEIN TARGET | 5 |
| 18479163 | 10.1021/np800034g | Bursaphelenchus xylophilus | 4 |
Data from ChEMBL 36 via Core Engine