Compound Detail
CHEMBL522653
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CCN(C(=O)C(=O)N1CCOCC1)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
Basic Information
| ChEMBL ID | CHEMBL522653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MABLQILTRUMWKO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
0.68
ALogP
8
HBA
2
HBD
133.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.6
EC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.6 | 7.6 | 25.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of HIV1 recombinant integrase strand transfer activity | 19269170 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 25.0 | nM | 7.6 | Inhibition of HIV1 integrase 3'-strand transfer | 20727748 |
| Human immunodeficiency virus 1 | EC50 | = | 31.0 | nM | 7.51 | Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... | 20727748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19269170 | 10.1016/j.bmcl.2009.02.055 | Human immunodeficiency virus 1 | 2 |
| 19269170 | 10.1016/j.bmcl.2009.02.055 | Human immunodeficiency virus type 1 integrase | 1 |
| 19269170 | 10.1016/j.bmcl.2009.02.055 | MT4 | 1 |
| 20727748 | 10.1016/j.bmcl.2010.07.079 | Human immunodeficiency virus type 1 integrase | 1 |
| 20727748 | 10.1016/j.bmcl.2010.07.079 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine