Compound Detail
CHEMBL5404188
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O=C(CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N[C@@H](Cc1ccccc1)c1nc2ccccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL5404188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKIZWLUMMQWLJP-DHUJRADRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
801.9
MW (Da)
2.72
ALogP
12
HBA
1
HBD
194.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.92 | 5.92 | 1210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against HIV2 ROD infected in human MT4 cells assessed as redu... | 38054267 |
| Human immunodeficiency virus 1 | EC50 | = | 1210.0 | nM | 5.92 | 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