Compound Detail
CHEMBL3238128
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CN1CCN(c2ccc3c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc4ccc(F)cc4)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3238128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTHMMLIIGFTUTN-QRVIBDJDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
2.65
ALogP
7
HBA
2
HBD
103.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.0 | 6.035 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of HIV1 integrase strand transfer activity by gel-based assay | 24684270 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of HIV1 integrase 3'-processing activity by gel-based assays | 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