Compound Detail
CHEMBL2315345
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O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncon3)ccc(F)c12
Basic Information
| ChEMBL ID | CHEMBL2315345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWHYZONBXFMWNX-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
2.52
ALogP
6
HBA
1
HBD
112.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 10.3 | 8.8267 | 0.1 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.47 | 8.47 | 3.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5824.37 | nM | Rattus norvegicus |
| F | 89.0 | % | Rattus norvegicus |
| T1/2 | 0.2833 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.05 | nM | 10.3 | Antiviral activity against HIV1 JRFL pseudotyped virus infected in HeLa CD4+ CCR... | 23200249 |
| NON-PROTEIN TARGET | EC50 | = | 3.38 | nM | 8.47 | Antiviral activity against T-tropic HIV1 BRU virus by cell culture based assay | 23200249 |
| Human immunodeficiency virus 1 | EC50 | = | 7.61 | nM | 8.12 | Antiviral activity against M-tropic HIV1 Bal virus by cell culture based assay | 23200249 |
| Human immunodeficiency virus 1 | EC50 | = | 8.66 | nM | 8.06 | Antiviral activity against T-tropic HIV1 NL4-3 virus by cell culture based assay | 23200249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23200249 | 10.1016/j.bmcl.2012.10.117 | Rattus norvegicus | 4 |
| 23200249 | 10.1016/j.bmcl.2012.10.117 | Human immunodeficiency virus 1 | 3 |
| 23200249 | 10.1016/j.bmcl.2012.10.117 | NON-PROTEIN TARGET | 2 |
| 23200249 | 10.1016/j.bmcl.2012.10.117 | Caco-2 | 1 |
| 23200249 | 10.1016/j.bmcl.2012.10.117 | Liver microsomes | 1 |
| 23200249 | 10.1016/j.bmcl.2012.10.117 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine