Compound Detail
CHEMBL5422125
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Nc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc4ccccc4c(=O)n3-c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5422125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLWJAWUGKVXLMH-DHUJRADRSA-N |
3
Targets
5
Activities
3
Assay Types
17
PK Parameters
7
Publications
0
Known Names
Molecular Properties
807.9
MW (Da)
2.67
ALogP
11
HBA
2
HBD
177.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.1
Kd 2 meas. best 6.7
IC50 1 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Structural capsid protein CHEMBL2366504 | IC50 | 6.79 | 6.79 | 163.3 | 1 |
| Structural capsid protein CHEMBL2366504 | Kd | 6.7 | 6.655 | 199.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 572.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 574.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10.8 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 37.3 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 312.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 281.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 60.55 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2042.33 | nM | Rattus norvegicus |
| Cmax | 8.145 | nM | Rattus norvegicus |
| MRT | 0.284 | hr | Rattus norvegicus |
| MRT | 3.03 | hr | Rattus norvegicus |
| T1/2 | 0.07333 | hr | Homo sapiens |
| T1/2 | 0.514 | hr | Rattus norvegicus |
| T1/2 | 2.02 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Tmax | 0.333 | hr | Rattus norvegicus |
| Vd | 2.579 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 80.0 | nM | 7.1 | Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... | 38054267 |
| Human immunodeficiency virus 1 | EC50 | = | 110.0 | nM | 6.96 | Antiviral activity against HIV1 IIIB infected in human MT4 cells assessed as red... | 38054267 |
| Structural capsid protein | IC50 | = | 163.3 | nM | 6.79 | Competitive binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as... | 38054267 |
| Structural capsid protein | Kd | = | 199.0 | nM | 6.7 | Binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as dissociatio... | 38054267 |
| Structural capsid protein | Kd | = | 244.0 | nM | 6.61 | Binding affinity to HIV-1 NL4.3 monomeric capsid protein assessed as dissociatio... | 38054267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38054267 | 10.1021/acs.jmedchem.3c01647 | ADMET | 24 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Structural capsid protein | 7 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Human immunodeficiency virus 1 | 6 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Human immunodeficiency virus 2 | 2 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Unchecked | 2 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | MT4 | 1 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine