Compound Detail
CHEMBL502440
PUNICALIN Enter ChEMBL ID:
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O=C1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O
Basic Information
| ChEMBL ID | CHEMBL502440 |
| Name | PUNICALIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQHIEHIKNWLKFB-ITTSEVFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
782.5
MW (Da)
0.02
ALogP
22
HBA
13
HBD
385.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2413172 | 10.1021/np50040a016 | Unchecked | 10 |
| 1698933 | 10.1021/np50069a008 | Human immunodeficiency virus type 1 reverse transcriptase | 6 |
| 1698933 | 10.1021/np50069a008 | Human immunodeficiency virus 1 | 5 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus 1 | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 1698933 | 10.1021/np50069a008 | H9 | 1 |
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine