Compound Detail
CHEMBL226786
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CO/N=C(\Br)CCC/C=C(\c1cc(C)c(OC)c(/C(Br)=N/OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
Basic Information
| ChEMBL ID | CHEMBL226786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDSYWGOAOYUMSB-HFBMQGOESA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
623.3
MW (Da)
6.42
ALogP
8
HBA
0
HBD
87.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.2
IC50 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.2 | 5.2 | 6300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 850.0 | nM | 6.07 | Inhibition of HIV1 recombinant reverse transcriptase | 17579385 |
| Human immunodeficiency virus 1 | EC50 | = | 6300.0 | nM | 5.2 | Antiviral activity against HIV1 3B in MT4 cells by MTT 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