Compound Detail
CHEMBL1788126
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CCCCCCCCCCCCCCCC(=O)Oc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(OC(=O)CCCCCCCCCCCCCCC)c12.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1788126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITROHSFIKPSAMX-UHFFFAOYSA-L |
| Parent Compound | CHEMBL83438 |
| Active Moiety | CHEMBL83438 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
797.1
MW (Da)
12.11
ALogP
8
HBA
2
HBD
161.3
PSA (Ų)
0.03
QED
2
Ro5 Violations
32
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.07 | 5.845 | 860.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 860.0 | nM | 6.07 | Inhibition of purified HIV-2 reverse transcriptase | 1282569 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of purified HIV-1 reverse transcriptase | 1282569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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