Compound Detail
CHEMBL1788183
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O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(NS(=O)(=O)c3ccc(-c4ccc(S(=O)(=O)Nc5ccc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c6c5)cc4)cc3)ccc2c1.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1788183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUHNPSFAQXGNOY-UHFFFAOYSA-J |
| Parent Compound | CHEMBL59612 |
| Active Moiety | CHEMBL59612 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
884.9
MW (Da)
4.25
ALogP
12
HBA
6
HBD
309.8
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.09
IC50 3 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | EC50 | 5.09 | 4.81 | 8100.0 | 2 |
| MOLT-4 CHEMBL614177 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.53 | 4.53 | 29500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | EC50 | = | 8100.0 | nM | 5.09 | Antiviral activity against HIV-1 in MT-4 cells was evaluated by using a clinical... | 8336338 |
| MOLT-4 | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of HIV-1-induced giant cell (syncytia) formation using MOLT-4 cell | 8336338 |
| Human immunodeficiency virus 1 | EC50 | = | 29500.0 | nM | 4.53 | Antiviral activity against HIV-1 (HTLV-IIIB) in MT-4 cells | 8336338 |
| MT4 | EC50 | = | 29500.0 | nM | 4.53 | Evaluated for 50% antiviral effective concentration based on inhibition of HIV-1... | 1282569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8336338 | 10.1021/jm00066a008 | MOLT-4 | 6 |
| 8336338 | 10.1021/jm00066a008 | Human immunodeficiency virus 1 | 2 |
| 8336338 | 10.1021/jm00066a008 | MT4 | 2 |
| 1282569 | 10.1021/jm00104a010 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 1282569 | 10.1021/jm00104a010 | MT4 | 2 |
Data from ChEMBL 36 via Core Engine