Compound Detail
CHEMBL5419397
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COc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)nc3ccccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5419397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLBYHSODZZPTOO-YTTGMZPUSA-N |
3
Targets
5
Activities
3
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
688.8
MW (Da)
3.66
ALogP
9
HBA
2
HBD
139.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.0
Kd 2 meas. best 6.25
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Structural capsid protein CHEMBL2366504 | IC50 | 6.72 | 6.72 | 189.2 | 1 |
| Structural capsid protein CHEMBL2366504 | Kd | 6.25 | 6.165 | 561.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 143.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 129.0 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.1617 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 100.0 | nM | 7.0 | 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 | = | 189.2 | nM | 6.72 | Competitive binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as... | 38054267 |
| Structural capsid protein | Kd | = | 561.0 | nM | 6.25 | Binding affinity to HIV-1 NL4.3 hexameric capsid protein assessed as dissociatio... | 38054267 |
| Structural capsid protein | Kd | = | 838.0 | nM | 6.08 | 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 | 9 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Structural capsid protein | 8 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Human immunodeficiency virus 1 | 6 |
| 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 2 | 1 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine