Compound Detail
CHEMBL272221
CENTAUREPENSIN Enter ChEMBL ID:
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C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)CCl)CC(=C)[C@@H]1C[C@H](O)[C@](O)(CCl)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL272221 |
| Name | CENTAUREPENSIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUVAJKJDTZTFLK-ONCJGSTBSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
435.3
MW (Da)
0.91
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.26
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1A9 CHEMBL614075 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| KB CHEMBL398 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Platelet CHEMBL4296519 | IC50 | 5.22 | 5.22 | 6060.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1A9 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human 1A9 cells after 3 days by SRB assay | 16038545 |
| NON-PROTEIN TARGET | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human KBVIN cells after 3 days by SRB assay | 16038545 |
| KB | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human KB cells after 3 days by SRB assay | 16038545 |
| Platelet | IC50 | = | 6060.0 | nM | 5.22 | Inhibition of serotonin release in bovine platelets | 18271521 |
| A549 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human A549 cells after 3 days by SRB assay | 16038545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18271521 | 10.1021/jm701318x | Platelet | 1 |
| 16038545 | 10.1021/np0500575 | 1A9 | 1 |
| 16038545 | 10.1021/np0500575 | KB | 1 |
| 16038545 | 10.1021/np0500575 | A549 | 1 |
| 16038545 | 10.1021/np0500575 | NON-PROTEIN TARGET | 1 |
| - | 10.1021/np50004a013 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine