Compound Detail
CHEMBL5087777
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Cc1cc(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL5087777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCFOBWTUZWPGJY-YTTGMZPUSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
8.00
ALogP
5
HBA
1
HBD
71.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.32
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.32 | 8.32 | 4.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.68 | 7.68 | 21.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.8 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 4.8 | nM | 8.32 | Antiviral activity against recombinant HIV1 NLRep-Rluc harbouring polymorphic T1... | 35235334 |
| Unchecked | IC50 | = | 21.1 | nM | 7.68 | 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 | 3 |
| 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