Compound Detail
CHEMBL4128924
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O=C(NCc1ccc(F)cc1S(=O)(=O)N1CCOCC1)c1nc2n(c(=O)c1O)CCCC21CCCC1
Basic Information
| ChEMBL ID | CHEMBL4128924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSCAFQQOJGOICA-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
1.64
ALogP
8
HBA
2
HBD
130.8
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.52
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | EC50 | 8.52 | 8.185 | 3.0 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | EC50 | = | 3.0 | nM | 8.52 | Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ... | 29779976 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of HIV1 integrase strand transfer activity | 29779976 |
| Human immunodeficiency virus type 1 integrase | EC50 | = | 14.0 | nM | 7.85 | Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ... | 29779976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29779976 | 10.1016/j.bmcl.2018.05.027 | Human immunodeficiency virus type 1 integrase | 3 |
| 29779976 | 10.1016/j.bmcl.2018.05.027 | Rattus norvegicus | 1 |
| 29779976 | 10.1016/j.bmcl.2018.05.027 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine