Compound Detail
CHEMBL1223978
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CC1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C2=C(C4=C(O)C(=O)c5c(ccc6c5C=CC(C)(C)O6)C4=O)C(=O)c4c(ccc5c4C=CC(C)(C)O5)C2=O)C3=O)O1
Basic Information
| ChEMBL ID | CHEMBL1223978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIAPMCYUCQBGSA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
748.7
MW (Da)
7.70
ALogP
11
HBA
2
HBD
170.6
PSA (Ų)
0.26
QED
3
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.41
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.41 | 6.41 | 390.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.77 | 5.645 | 1700.0 | 2 |
| Hepatitis B virus CHEMBL613497 | EC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 390.0 | nM | 6.41 | Antiviral activity against HIV1 Rf infected in CEM cells assessed as inhibition ... | 20685126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of HIV1 integrase 3' processing activity | 20685126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of HIV1 integrase 3' strand transfer activity | 20685126 |
| Hepatitis B virus | EC50 | = | 7900.0 | nM | 5.1 | Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel... | 21333535 |
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