Compound Detail
CHEMBL4101532
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COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c3c(c(C(C)=O)c2O)OC(C)(C)C=C3)c(O)c1C(C)=O
Basic Information
| ChEMBL ID | CHEMBL4101532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FABHBJUSRZUNRG-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
6.79
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| KB CHEMBL398 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as re... | 28240894 |
| Unchecked | IC50 | = | 4300.0 | nM | 5.37 | Antiproliferative activity against P-gp overexpressing human KBVIN cells assesse... | 31550158 |
| KB | IC50 | = | 4900.0 | nM | 5.31 | Antiproliferative activity against human KB cells assessed as reduction in cell ... | 31550158 |
| MDA-MB-231 | IC50 | = | 5400.0 | nM | 5.27 | Antiproliferative activity against triple-negative human MDA-MB-231 cells assess... | 31550158 |
| A549 | IC50 | = | 5900.0 | nM | 5.23 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31550158 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human recombinant 5-LO expressed in Escherichia coli MV1190 using ... | 28240894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28240894 | 10.1021/acs.jnatprod.6b01008 | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 28240894 | 10.1021/acs.jnatprod.6b01008 | Neutrophil | 1 |
| 28240894 | 10.1021/acs.jnatprod.6b01008 | Prostaglandin E synthase | 1 |
| 31550158 | 10.1021/acs.jnatprod.9b00596 | A549 | 1 |
| 31550158 | 10.1021/acs.jnatprod.9b00596 | MDA-MB-231 | 1 |
| 31550158 | 10.1021/acs.jnatprod.9b00596 | KB | 1 |
| 31550158 | 10.1021/acs.jnatprod.9b00596 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine