Compound Detail
CHEMBL4748787
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C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(-c3ccccc3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
Basic Information
| ChEMBL ID | CHEMBL4748787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDQVGEOUKHGYPV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4802624 |
| Active Moiety | CHEMBL4802624 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
601.8
MW (Da)
5.40
ALogP
5
HBA
0
HBD
87.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell surface glycoprotein CD4 CHEMBL2754 | IC50 | 6.13 | 6.13 | 740.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.61 | 5.61 | 2470.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell surface glycoprotein CD4 | IC50 | = | 740.0 | nM | 6.13 | Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells as... | 33181479 |
| Human immunodeficiency virus 1 | IC50 | = | 2470.0 | nM | 5.61 | Antiviral activity against HIV-1 NL4-3 infected in human MT-4 cells assessed as ... | 33181479 |
| HEK-293T | IC50 | = | 4000.0 | nM | 5.4 | Down modulation of sortilin expression in HEK293T cells tranfected with GFP-tagg... | 34428050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34428050 | 10.1021/acs.jmedchem.1c00943 | Unchecked | 5 |
| 34428050 | 10.1021/acs.jmedchem.1c00943 | HEK-293T | 2 |
| 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 |
| 34428050 | 10.1021/acs.jmedchem.1c00943 | No relevant target | 1 |
| 34428050 | 10.1021/acs.jmedchem.1c00943 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine