Compound Detail
CHEMBL3770825
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Basic Information
| ChEMBL ID | CHEMBL3770825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWQVIUBBTRVXSZ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
4.61
ALogP
6
HBA
1
HBD
77.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 7.42
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Structural capsid protein CHEMBL2366504 | Kd | 7.42 | 7.0467 | 38.0 | 3 |
| Unchecked CHEMBL612545 | Kd | 6.05 | 5.885 | 890.0 | 2 |
| Structural capsid protein CHEMBL2366504 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Structural capsid protein | Kd | = | 38.0 | nM | 7.42 | Binding affinity to HIV1 NL4-3 dimeric capsid C-terminal domain (146 to 231 resi... | 26685880 |
| Structural capsid protein | Kd | = | 135.0 | nM | 6.87 | Binding affinity to full length HIV1 NL4-3 dimeric capsid (1 to 231 residues) by... | 26685880 |
| Structural capsid protein | Kd | = | 140.0 | nM | 6.85 | Binding affinity to full length HIV1 NL4-3 capsid (1 to 231 residues) by isother... | 26685880 |
| Unchecked | Kd | = | 890.0 | nM | 6.05 | Binding affinity to recombinant HIV1 NL4-3 capsid N183A mutant by isothermal tit... | 26685880 |
| Unchecked | Kd | = | 1900.0 | nM | 5.72 | Binding affinity to recombinant HIV1 NL4-3 capsid L211S mutant by isothermal tit... | 26685880 |
| Structural capsid protein | IC50 | = | 8000.0 | nM | 5.1 | Binding affinity to recombinant N-terminal GST-tagged HIV1 NL4-3 capsid C-termin... | 26685880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26685880 | 10.1021/acs.jmedchem.5b01089 | Unchecked | 4 |
| 26685880 | 10.1021/acs.jmedchem.5b01089 | Structural capsid protein | 4 |
| 26685880 | 10.1021/acs.jmedchem.5b01089 | Human immunodeficiency virus 1 | 1 |
| 26685880 | 10.1021/acs.jmedchem.5b01089 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine