Compound Detail
CHEMBL454633
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Basic Information
| ChEMBL ID | CHEMBL454633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKDXCDDPOQGIND-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.05
ALogP
8
HBA
1
HBD
122.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.89
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 7.89 | 7.89 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant HIV integrase strand transfer activity | 19217284 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of HIV1 recombinant integrase strand transfer activity | 19217781 |
| Human immunodeficiency virus | EC50 | = | 13.0 | nM | 7.89 | Antiviral activity against G-pseudotyped HIV expressed in 293T cells with pGI3Lu... | 19217284 |
| Human immunodeficiency virus | EC50 | = | 13.0 | nM | 7.89 | Antiviral activity against HIV by pseudo-type HIV assay | 19217781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19217284 | 10.1016/j.bmcl.2009.01.089 | Unchecked | 1 |
| 19217284 | 10.1016/j.bmcl.2009.01.089 | Human immunodeficiency virus | 1 |
| 19217284 | 10.1016/j.bmcl.2009.01.089 | ADMET | 1 |
| 19217781 | 10.1016/j.bmcl.2009.01.090 | Human immunodeficiency virus type 1 integrase | 1 |
| 19217781 | 10.1016/j.bmcl.2009.01.090 | Human immunodeficiency virus | 1 |
Data from ChEMBL 36 via Core Engine