Compound Detail
CHEMBL3259893
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Basic Information
| ChEMBL ID | CHEMBL3259893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNDPDYQQAJUJPY-SFHVURJKSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
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
EC50 1 meas. best 6.35
IC50 1 meas. best 7.55
Kd 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.35 | 6.35 | 450.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | Kd | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 28.0 | nM | 7.55 | Inhibition of HIV1 integrase by LTR cleavage assay | 24900852 |
| Human immunodeficiency virus 1 | EC50 | = | 450.0 | nM | 6.35 | Antiviral activity against HIV1 HxB2 harboring integrase A124/T125 mutant by cel... | 24900852 |
| Human immunodeficiency virus type 1 integrase | Kd | = | 4700.0 | nM | 5.33 | Binding affinity to HIV1 integrase by displacement assay | 24900852 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900852 | 10.1021/ml500002n | Human immunodeficiency virus type 1 integrase | 2 |
| 24900852 | 10.1021/ml500002n | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine