Compound Detail
CHEMBL3238122
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CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCN(CC)CC3)ccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL3238122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBTSPZHZBNPBJD-QQXSKIMKSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.52
ALogP
8
HBA
1
HBD
92.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.62
EC50 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.62 | 5.62 | 2400.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.44 | 5.44 | 3600.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.58 | 4.58 | 26200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of HIV1 integrase strand transfer activity by gel-based assay | 24684270 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of HIV-1 integrase strand transfer activity by gel-based assay | 25629256 |
| Human immunodeficiency virus 1 | EC50 | = | 3600.0 | nM | 5.44 | Antiviral activity against HIV1 3B infected in human HeLa cells expressing CD4-L... | 24684270 |
| Human immunodeficiency virus 1 | EC50 | = | 3600.0 | nM | 5.44 | Antiviral activity against HIV-1 3B infected in human HeLa-CD4-LTR-beta-gal cell... | 25629256 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 26200.0 | nM | 4.58 | Inhibition of HIV1 RNase H function of recombinant reverse transcriptase using a... | 24684270 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 26200.0 | nM | 4.58 | Inhibition of HIV-1 recombinant RT-associted RNase H activity expressed in Esche... | 25629256 |
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 |
| 25629256 | 10.1021/jm501799k | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 25629256 | 10.1021/jm501799k | Human immunodeficiency virus type 1 integrase | 1 |
| 25629256 | 10.1021/jm501799k | Human immunodeficiency virus 1 | 1 |
| 25629256 | 10.1021/jm501799k | HeLa | 1 |
| 25629256 | 10.1021/jm501799k | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine