Compound Detail
CHEMBL1914563
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O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N2CCCCC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL1914563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNJYHOYBLXEGDT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
3.91
ALogP
6
HBA
2
HBD
104.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.58
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.58 | 7.12 | 26.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 19.0 | nM | 7.72 | Inhibition of HIV1 integrase strand transfer by biochemical assay | 21945283 |
| Human immunodeficiency virus 1 | EC50 | = | 26.0 | nM | 7.58 | Antiviral activity against pseudo HIV1 infected in human 293T cells after 2 days... | 21945283 |
| Human immunodeficiency virus 1 | EC50 | = | 220.0 | nM | 6.66 | Antiviral activity against pseudo HIV1 infected in human 293T cells after 2 days... | 21945283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21945283 | 10.1016/j.bmcl.2011.08.082 | Human immunodeficiency virus 1 | 3 |
| 21945283 | 10.1016/j.bmcl.2011.08.082 | Human immunodeficiency virus type 1 integrase | 1 |
| 21945283 | 10.1016/j.bmcl.2011.08.082 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine