Compound Detail
CHEMBL5080445
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Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccncc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5080445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMEOXVWAMYHIOO-PMERELPUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
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 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.6 | nM | 9.22 | Antiviral activity against recombinant HIV1 NLRep-Rluc harbouring polymorphic T1... | 35235334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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