Compound Detail
CHEMBL3805182
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NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL3805182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJMJMINUWKUWGH-HNNXBMFYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
439.9
MW (Da)
4.10
ALogP
4
HBA
2
HBD
96.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 9.22 | 8.96 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 0.6 | nM | 9.22 | Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as red... | 27092410 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as red... | 27092410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27092410 | 10.1016/j.ejmech.2016.03.038 | Human immunodeficiency virus type 1 integrase | 4 |
| 27092410 | 10.1016/j.ejmech.2016.03.038 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine