Compound Detail
CHEMBL1992376
ACROFOLIONE A Enter ChEMBL ID:
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COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(C(C)=O)c(O)c3c2OC(C(C)(C)O)C3)c(O)c1C(C)=O
Basic Information
| ChEMBL ID | CHEMBL1992376 |
| Name | ACROFOLIONE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUNVYFMBWBYCMV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
5.68
ALogP
9
HBA
5
HBD
153.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E synthase CHEMBL5658 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| A2058 CHEMBL613503 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.28 | 5.21 | 5300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as re... | 28240894 |
| A2058 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human A2058 cells after 48 hrs by MTT assay | 22708987 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of human recombinant 5-LO expressed in Escherichia coli MV1190 using ... | 28240894 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid ... | 28240894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28240894 | 10.1021/acs.jnatprod.6b01008 | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 22708987 | 10.1021/np201007a | DU-145 | 2 |
| 22708987 | 10.1021/np201007a | A2058 | 2 |
| 22708987 | 10.1021/np201007a | NHDF | 2 |
| 28240894 | 10.1021/acs.jnatprod.6b01008 | Neutrophil | 1 |
| 28240894 | 10.1021/acs.jnatprod.6b01008 | Prostaglandin E synthase | 1 |
Data from ChEMBL 36 via Core Engine