Compound Detail
CHEMBL4468197
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COc1ccc(-c2cccc(-c3cc4nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5cc(F)c6c(c5C)CCCO6)n4n3)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4468197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWXHVBWDIABWMF-XIFFEERXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
7.16
ALogP
8
HBA
1
HBD
108.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.3 | 7.97 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 5.0 | nM | 8.3 | Antiviral activity against HIV1 NL4-3 infected in human MT2 cells measured after... | 32081010 |
| Human immunodeficiency virus 1 | EC50 | = | 23.0 | nM | 7.64 | 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 | 3 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | ADMET | 3 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | MT2 | 1 |
| 32081010 | 10.1021/acs.jmedchem.9b01681 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine