Compound Detail
CHEMBL4457298
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Cc1nc2cc(-c3cccc(OCc4ccccc4)c3)nn2c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4457298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQBVIMILJOZIJZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
6.85
ALogP
7
HBA
1
HBD
89.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 60.0 | nM | 7.22 | 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 | ADMET | 2 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | Human immunodeficiency virus 1 | 1 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine