Compound Detail
CHEMBL106731
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COC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)SC)c1)c1cc(Cl)c(OC)c(C(=O)SC)c1
Basic Information
| ChEMBL ID | CHEMBL106731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLSOYKKCZWGOAL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
6.79
ALogP
8
HBA
0
HBD
78.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.9217 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 1600.0 | nM | 5.8 | Inhibition of wild type HIV-1 reverse transcriptase | 31401538 |
| Human immunodeficiency virus 1 | EC50 | = | 1800.0 | nM | 5.75 | Effective concentration required to inhibit cytopathicity of HIV-1(IIIB) in MT-4... | 15163195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163195 | 10.1021/jm049916x | Human immunodeficiency virus 1 | 1 |
| 15163195 | 10.1021/jm049916x | Human immunodeficiency virus 2 | 1 |
| 15163195 | 10.1021/jm049916x | MT4 | 1 |
| 15163195 | 10.1021/jm049916x | Rattus norvegicus | 1 |
| 31401538 | 10.1016/j.ejmech.2019.111566 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine