Compound Detail
CHEMBL4747494
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C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC3CCCCC3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
Basic Information
| ChEMBL ID | CHEMBL4747494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MISWZOPEWRPEOK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4802676 |
| Active Moiety | CHEMBL4802676 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
637.9
MW (Da)
5.69
ALogP
6
HBA
0
HBD
96.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell surface glycoprotein CD4 CHEMBL2754 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell surface glycoprotein CD4 | IC50 | = | 130.0 | nM | 6.89 | Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells as... | 33181479 |
| Human immunodeficiency virus 1 | IC50 | = | 930.0 | nM | 6.03 | Antiviral activity against HIV-1 NL4-3 infected in human MT-4 cells assessed as ... | 33181479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33181479 | 10.1016/j.bmc.2020.115816 | T-cell surface glycoprotein CD4 | 1 |
| 33181479 | 10.1016/j.bmc.2020.115816 | Human immunodeficiency virus 1 | 1 |
| 33181479 | 10.1016/j.bmc.2020.115816 | MT4 | 1 |
| 33181479 | 10.1016/j.bmc.2020.115816 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine