Compound Detail
CHEMBL4566312
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COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4566312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFCNJHUYLSBJBB-SANMLTNESA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
1.83
ALogP
8
HBA
1
HBD
159.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.8
Kd 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.8 | 6.21 | 160.0 | 3 |
| Structural capsid protein CHEMBL2366504 | Kd | 5.35 | 5.145 | 4450.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 160.0 | nM | 6.8 | Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... | 32298111 |
| Human immunodeficiency virus 1 | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... | 32298111 |
| Structural capsid protein | Kd | = | 4450.0 | nM | 5.35 | Binding affinity to HIV1 NL4-3 capsid protein hexamer by SPR analysis | 32298111 |
| Human immunodeficiency virus 1 | EC50 | = | 4900.0 | nM | 5.31 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... | 32298111 |
| Structural capsid protein | Kd | = | 11500.0 | nM | 4.94 | Binding affinity to HIV1 NL4-3 capsid protein monomer by SPR analysis | 32298111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Human immunodeficiency virus 1 | 3 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Unchecked | 3 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Structural capsid protein | 3 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | TZM | 1 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine