Compound Detail
CHEMBL1257697
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O=C(NCc1ccc(F)cc1)c1nc2c(OCc3ccc(F)cc3)cc(N3CCOCC3)cn2c(=O)c1O
Basic Information
| ChEMBL ID | CHEMBL1257697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNMMNXQZLGJXCJ-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
3.02
ALogP
8
HBA
2
HBD
105.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.1
IC50 1 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.56 | 6.56 | 275.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 80.0 | nM | 7.1 | Antiviral activity against HIV1 NL4-3 infected in human Hut78 cells assessed as ... | 20727748 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 275.0 | nM | 6.56 | Inhibition of HIV1 integrase 3'-strand transfer | 20727748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20727748 | 10.1016/j.bmcl.2010.07.079 | Human immunodeficiency virus 1 | 2 |
| 20727748 | 10.1016/j.bmcl.2010.07.079 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine