Compound Detail
CHEMBL202663
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Cc1cc(OCCCS(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL202663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMZCSGVUCCGELW-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
1
Known Names
Molecular Properties
603.0
MW (Da)
5.11
ALogP
6
HBA
2
HBD
124.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.62 | 8.382 | 2.4 | 5 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 2.4 | nM | 8.62 | Antiviral activity against HIV1 | 19112024 |
| Human immunodeficiency virus 1 | IC50 | = | 3.0 | nM | 8.52 | Antiviral activity against HIV1 HxB2 using HeLa MAGI assay | 16420058 |
| Human immunodeficiency virus 1 | IC50 | = | 4.0 | nM | 8.4 | Antiviral activity against HIV1 K103N mutant using HeLa MAGI assay | 16420058 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 3.981 | nM | 8.4 | Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay | 18155520 |
| Human immunodeficiency virus 1 | IC50 | = | 6.0 | nM | 8.22 | Antiviral activity against HIV1 Y181C mutant using HeLa MAGI assay | 16420058 |
| Human immunodeficiency virus 1 | IC50 | = | 7.0 | nM | 8.15 | Antiviral activity against HIV1 3B in MT4 cells | 16420058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30542530 | 10.1039/C8MD00300A | Human immunodeficiency virus 1 | 17 |
| 16420058 | 10.1021/jm050670l | Human immunodeficiency virus 1 | 4 |
| 18155520 | 10.1016/j.bmcl.2007.11.134 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine