Compound Detail
CHEMBL1774045
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Basic Information
| ChEMBL ID | CHEMBL1774045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEZAPPGGKZESBO-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
376.8
MW (Da)
2.48
ALogP
5
HBA
1
HBD
79.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
EC50 1 meas. best 4.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.92 | 5.1375 | 1200.0 | 4 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.21 | 4.21 | 61000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of HIV1 recombinant integrase strand transfer activity expressed in E... | 21493066 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of HIV1 recombinant integrase strand transfer activity expressed in E... | 21493066 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of HIV1 recombinant integrase strand transfer activity expressed in E... | 21493066 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of HIV1 recombinant integrase 3'-processing activity expressed in Esc... | 21493066 |
| Human immunodeficiency virus 1 | EC50 | = | 61000.0 | nM | 4.21 | Antiviral activity against HIV1 harboring wild-type integrase infected in human ... | 21493066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21493066 | 10.1016/j.bmcl.2011.03.047 | Human immunodeficiency virus type 1 integrase | 6 |
| 21493066 | 10.1016/j.bmcl.2011.03.047 | Human immunodeficiency virus 1 | 4 |
| 21493066 | 10.1016/j.bmcl.2011.03.047 | Unchecked | 3 |
| 21493066 | 10.1016/j.bmcl.2011.03.047 | HOS | 1 |
Data from ChEMBL 36 via Core Engine