Compound Detail
CHEMBL196125
PERACETYLPECTOLINARIN Enter ChEMBL ID:
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COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL196125 |
| Name | PERACETYLPECTOLINARIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTRUGOOORRXMOB-BEQKOPLYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
664.6
MW (Da)
-0.22
ALogP
16
HBA
6
HBD
233.3
PSA (Ų)
0.16
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.81 | 4.81 | 15560.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 4.63 | 4.63 | 23410.0 | 1 |
| ACHN CHEMBL614519 | IC50 | 4.6 | 4.6 | 25230.0 | 1 |
| COR-L23 CHEMBL613854 | IC50 | 4.55 | 4.55 | 28420.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.51 | 4.51 | 30620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 15560.0 | nM | 4.81 | In vitro inhibitory concentration against human amelanotic melanoma cell line (C... | 16125932 |
| Caco-2 | IC50 | = | 23410.0 | nM | 4.63 | In vitro inhibitory concentration against human colorectal adenocarcinoma Caco-2... | 16125932 |
| ACHN | IC50 | = | 25230.0 | nM | 4.6 | In vitro inhibitory concentration against renal adenocarcinoma cell line (ACHN) ... | 16125932 |
| COR-L23 | IC50 | = | 28420.0 | nM | 4.55 | In vitro inhibitory concentration against human carcinoma COR-L23 cells in the p... | 16125932 |
| HepG2 | IC50 | = | 30620.0 | nM | 4.51 | In vitro inhibitory concentration against human hepatocellular carcinoma HepG-2 ... | 16125932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16125932 | 10.1016/j.bmcl.2005.07.029 | MRC5 | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | HepG2 | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | Caco-2 | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | COR-L23 | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | ACHN | 1 |
| 16125932 | 10.1016/j.bmcl.2005.07.029 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine