Compound Detail
CHEMBL3238134
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O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(CCCCl)CC3)ccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL3238134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLQRDNFXIQFIDX-MYYYXRDXSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
528.0
MW (Da)
3.65
ALogP
7
HBA
2
HBD
103.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.3 | 6.32 | 50.0 | 2 |
| Human immunodeficiency virus CHEMBL613758 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of HIV1 integrase strand transfer activity by gel-based assay | 24684270 |
| Human immunodeficiency virus | IC50 | = | 50.0 | nM | 7.3 | Antiviral activity against HIV infected in human HeLa cells expressing CD4-LTR-b... | 31401538 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of HIV1 integrase 3'-processing activity by gel-based assays | 24684270 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of HIV1 RNase H function of recombinant reverse transcriptase using a... | 24684270 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24684270 | 10.1021/jm5001503 | Human immunodeficiency virus type 1 integrase | 3 |
| 24684270 | 10.1021/jm5001503 | Human immunodeficiency virus type 1 reverse transcriptase | 3 |
| 24684270 | 10.1021/jm5001503 | Human immunodeficiency virus 1 | 1 |
| 24684270 | 10.1021/jm5001503 | HeLa | 1 |
| 24684270 | 10.1021/jm5001503 | Unchecked | 1 |
| 31401538 | 10.1016/j.ejmech.2019.111566 | Human immunodeficiency virus | 1 |
| 31401538 | 10.1016/j.ejmech.2019.111566 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine