Compound Detail
CHEMBL3259891
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Basic Information
| ChEMBL ID | CHEMBL3259891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNDPDYQQAJUJPY-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.7
MW (Da)
5.40
ALogP
3
HBA
1
HBD
59.4
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.4 | 6.645 | 40.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of HIV1 integrase by LTR cleavage assay | 24900852 |
| Human immunodeficiency virus 1 | EC50 | = | 990.0 | nM | 6.0 | Antiviral activity against HIV1 HxB2 harboring integrase A124/T125 mutant by cel... | 24900852 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase expre... | 27568085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900852 | 10.1021/ml500002n | Human immunodeficiency virus type 1 integrase | 1 |
| 24900852 | 10.1021/ml500002n | Human immunodeficiency virus 1 | 1 |
| 27568085 | 10.1016/j.bmcl.2016.08.037 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine