Compound Detail
CHEMBL4573304
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COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(S(=O)(=O)c3cccc(N)c3)CC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4573304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKKMVHPHIJVSSV-SANMLTNESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
1.50
ALogP
7
HBA
2
HBD
142.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.52
EC50 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.48 | 6.48 | 330.0 | 1 |
| Structural capsid protein CHEMBL2366504 | Kd | 5.52 | 5.26 | 3020.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 330.0 | nM | 6.48 | Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells assessed as... | 32298111 |
| Structural capsid protein | Kd | = | 3020.0 | nM | 5.52 | Binding affinity to HIV1 NL4-3 capsid protein hexamer by SPR analysis | 32298111 |
| Structural capsid protein | Kd | = | 10000.0 | nM | 5.0 | 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 | Structural capsid protein | 3 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Human immunodeficiency virus 1 | 1 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | TZM | 1 |
| 32298111 | 10.1021/acs.jmedchem.0c00015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine