Compound Detail
CHEMBL430786
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Cc1cccc2c1C(O)=C1C(=O)C3C(O)=C(C(=O)NNC4(C(=O)[O-])CCCC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL430786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPXAUYUIHCQSAC-JGPKASKRSA-M |
| Parent Compound | CHEMBL1207696 |
| Active Moiety | CHEMBL1207696 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
1.65
ALogP
9
HBA
6
HBD
176.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.92 | 5.68 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing | 10841789 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3600.0 | nM | 5.44 | Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer | 10841789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841789 | 10.1021/jm990322h | Human immunodeficiency virus type 1 integrase | 2 |
Data from ChEMBL 36 via Core Engine