Compound Detail
CHEMBL170358
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CCN(CC)c1ccc(Cc2ccc(N(C)C)c(Cl)c2)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
Basic Information
| ChEMBL ID | CHEMBL170358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMQZVYZQZNXPGQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2219550 |
| Active Moiety | CHEMBL2219550 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
316.9
MW (Da)
4.84
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.41 | 4.2675 | 38600.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 38600.0 | nM | 4.41 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 45800.0 | nM | 4.34 | Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 61800.0 | nM | 4.21 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 78600.0 | nM | 4.11 | Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... | 9083483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083483 | 10.1021/jm960759e | Human immunodeficiency virus type 1 integrase | 6 |
Data from ChEMBL 36 via Core Engine