Compound Detail
CHEMBL5412713
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COc1ccc(-n2c([C@H](Cc3ccccc3)NC(=O)CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc3cc(S(C)(=O)=O)ccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5412713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FREHKZIOVZLJPG-XIFFEERXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
760.9
MW (Da)
3.11
ALogP
12
HBA
1
HBD
191.1
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.56 | 5.56 | 2770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 320.0 | nM | 6.5 | Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... | 38054267 |
| Human immunodeficiency virus 1 | EC50 | = | 2770.0 | nM | 5.56 | Antiviral activity against HIV1 IIIB infected in human MT4 cells assessed as red... | 38054267 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38054267 | 10.1021/acs.jmedchem.3c01647 | ADMET | 3 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | MT4 | 1 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Human immunodeficiency virus 1 | 1 |
| 38054267 | 10.1021/acs.jmedchem.3c01647 | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine