Compound Detail
CHEMBL1223975
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COc1ccc2c(c1)C(=O)C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)=C(C1=C(O)C(=O)c3c(ccc4c3C=CC(C)(C)O4)C1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL1223975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGPXVAPUKINKEV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
696.7
MW (Da)
6.52
ALogP
11
HBA
2
HBD
170.6
PSA (Ų)
0.31
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.57
IC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.64 | 5.62 | 2300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 27.0 | nM | 7.57 | Antiviral activity against HIV1 Rf infected in CEM cells assessed as inhibition ... | 20685126 |
| Hepatitis B virus | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... | 21333535 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of HIV1 integrase 3' processing activity | 20685126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of HIV1 integrase 3' strand transfer activity | 20685126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20685126 | 10.1016/j.bmc.2010.06.105 | Human immunodeficiency virus type 1 integrase | 2 |
| 20685126 | 10.1016/j.bmc.2010.06.105 | Human immunodeficiency virus 1 | 1 |
| 20685126 | 10.1016/j.bmc.2010.06.105 | CCRF-CEM | 1 |
| 21333535 | 10.1016/j.bmcl.2011.01.109 | Hepatitis B virus | 1 |
| 21333535 | 10.1016/j.bmcl.2011.01.109 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine