Compound Detail
CHEMBL5087287
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Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5087287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLEXTKREZUZEFF-PMERELPUSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
6.95
ALogP
6
HBA
1
HBD
84.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.05
IC50 1 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.05 | 9.05 | 0.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.78 | 7.78 | 16.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.017 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.9 | nM | 9.05 | Antiviral activity against recombinant HIV1 NLRep-Rluc harbouring polymorphic T1... | 35235334 |
| Unchecked | IC50 | = | 16.7 | nM | 7.78 | Displacement of [3H](S)-2-(tert-butoxy)-2-(2-methyl-4-(p-tolyl)quinolin-3-yl)ace... | 35235334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35235334 | 10.1021/acs.jmedchem.1c02169 | ADMET | 2 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | Unchecked | 1 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | Human immunodeficiency virus 1 | 1 |
| 35235334 | 10.1021/acs.jmedchem.1c02169 | MT2 | 1 |
Data from ChEMBL 36 via Core Engine