Compound Detail
CHEMBL2332337
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O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3cncn3)ncc(F)c12
Basic Information
| ChEMBL ID | CHEMBL2332337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRCPJTNMZMBEAY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
10
PK Parameters
11
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
1.45
ALogP
7
HBA
1
HBD
117.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 10.15 | 10.15 | 0.1 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.37 | 7.97 | 4.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37449.89 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 37449.89 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 8764.0 | nM | Rattus norvegicus |
| Cmax | 8764.0 | nM | Rattus norvegicus |
| F | 95.0 | % | Rattus norvegicus |
| F | 95.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.07 | nM | 10.15 | Antiviral activity against HIV1 JRFL infected in human HeLa67 cells after 3 days... | 23360431 |
| Human immunodeficiency virus 1 | EC50 | = | 0.07 | nM | 10.15 | Antiviral activity against HIV-1 JRFL assessed as inhibition of viral growth | 35477274 |
| NON-PROTEIN TARGET | EC50 | = | 4.31 | nM | 8.37 | Antiviral activity against HIV1 BRU infected in MT2 cells after 4 to 5 days by r... | 23360431 |
| NON-PROTEIN TARGET | EC50 | = | 26.8 | nM | 7.57 | Antiviral activity against HIV1 BRU infected in MT2 cells after 4 to 5 days by r... | 23360431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23360431 | 10.1021/jm3016377 | Rattus norvegicus | 5 |
| 35477274 | 10.1021/acs.jmedchem.2c00444 | ADMET | 5 |
| 23360431 | 10.1021/jm3016377 | NON-PROTEIN TARGET | 2 |
| 23360431 | 10.1021/jm3016377 | Liver microsomes | 2 |
| 23360431 | 10.1021/jm3016377 | ADMET | 1 |
| 23360431 | 10.1021/jm3016377 | Plasma | 1 |
| 23360431 | 10.1021/jm3016377 | Unchecked | 1 |
| 23360431 | 10.1021/jm3016377 | Caco-2 | 1 |
| 23360431 | 10.1021/jm3016377 | HeLa | 1 |
| 23360431 | 10.1021/jm3016377 | Human immunodeficiency virus 1 | 1 |
| 35477274 | 10.1021/acs.jmedchem.2c00444 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine