Compound Detail
CHEMBL226787
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CO/N=C(\F)c1cc(/C(=C\CCCc2nc(C)no2)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
Basic Information
| ChEMBL ID | CHEMBL226787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPYWEQCONUFWJE-KZLGDZGRSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
5.18
ALogP
9
HBA
0
HBD
104.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.62
IC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.62 | 6.39 | 240.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 60.68 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against HIV1 3B in MT4 cells by MTT assay | 17579385 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 670.0 | nM | 6.17 | Inhibition of HIV1 recombinant reverse transcriptase | 17579385 |
| Human immunodeficiency virus 1 | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against HIV1 RF in CEM-SS cells by XTT assay | 17579385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17579385 | 10.1021/jm070236e | Human immunodeficiency virus 1 | 2 |
| 17579385 | 10.1021/jm070236e | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 17579385 | 10.1021/jm070236e | Human immunodeficiency virus 2 | 1 |
| 17579385 | 10.1021/jm070236e | CEM-SS | 1 |
| 17579385 | 10.1021/jm070236e | MT4 | 1 |
| 17579385 | 10.1021/jm070236e | Plasma | 1 |
Data from ChEMBL 36 via Core Engine