Compound Detail
CHEMBL1230654
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Basic Information
| ChEMBL ID | CHEMBL1230654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRPUJSGGRFQZPJ-INIZCTEOSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
353.9
MW (Da)
5.83
ALogP
2
HBA
1
HBD
50.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.63
EC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.63 | 5.1833 | 2350.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | EC50 | = | 69.0 | nM | 7.16 | Antiviral activity against HIV1 assessed as inhibition of integrase | 26230724 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2350.0 | nM | 5.63 | Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed ... | 26048795 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand trans... | 26048795 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand trans... | 26048795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26048795 | 10.1016/j.bmcl.2015.05.011 | Human immunodeficiency virus type 1 integrase | 5 |
| 26230724 | 10.1021/acs.jmedchem.5b00586 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine