Compound Detail
CHEMBL3238120
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CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCNCC3)ccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL3238120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBSMVKFWHRNRRY-OYKKKHCWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
2.79
ALogP
8
HBA
2
HBD
100.9
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.68
IC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.68 | 4.68 | 20900.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 20900.0 | nM | 4.68 | Antiviral activity against HIV1 3B infected in human HeLa cells expressing CD4-L... | 24684270 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of HIV1 integrase strand transfer activity by gel-based assay | 24684270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24684270 | 10.1021/jm5001503 | Human immunodeficiency virus type 1 integrase | 2 |
| 24684270 | 10.1021/jm5001503 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 24684270 | 10.1021/jm5001503 | Human immunodeficiency virus 1 | 1 |
| 24684270 | 10.1021/jm5001503 | HeLa | 1 |
| 24684270 | 10.1021/jm5001503 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine