Compound Detail
CHEMBL226764
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Basic Information
| ChEMBL ID | CHEMBL226764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUYKZKKPQMDSSC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
1.72
ALogP
6
HBA
3
HBD
98.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.16 | 7.04 | 70.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant HIV-1 integrase strand transfer activity | 19616948 |
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of HIV1 integrase strand transfer activity | 17428043 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of HIV integrase activity by HIV strand transfer assay | 17824681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17428043 | 10.1021/jm070027u | Human immunodeficiency virus 1 | 2 |
| 17824681 | 10.1021/jm0704705 | Human immunodeficiency virus 1 | 2 |
| 17824681 | 10.1021/jm0704705 | Plasma | 2 |
| 17824681 | 10.1021/jm0704705 | Rattus norvegicus | 2 |
| 19616948 | 10.1016/j.bmcl.2009.06.091 | No relevant target | 2 |
| 17428043 | 10.1021/jm070027u | Unchecked | 1 |
| 17824681 | 10.1021/jm0704705 | Human immunodeficiency virus type 1 integrase | 1 |
| 19616948 | 10.1016/j.bmcl.2009.06.091 | Human immunodeficiency virus type 1 integrase | 1 |
| 19616948 | 10.1016/j.bmcl.2009.06.091 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine