Compound Detail
CHEMBL4476366
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1nc2cc(-c3ccccc3)nn2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4476366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAGOKHJLPJSOGR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
5.64
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.31
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | Ki | = | 40.0 | nM | 7.4 | Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]a... | 32081010 |
| Human immunodeficiency virus 1 | EC50 | = | 490.0 | nM | 6.31 | Antiviral activity against HIV1 NL4-3 infected in human MT2 cells measured after... | 32081010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32081010 | 10.1021/acs.jmedchem.9b01681 | Human immunodeficiency virus 1 | 1 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine