Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL275658

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275658
Phase Preclinical
Structure Type MOL
InChI Key PNJKKJNQGSBNDN-UHFFFAOYSA-N
2
Targets
32
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

544.9
MW (Da)
4.70
ALogP
5
HBA
2
HBD
115.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H17ClF4N2O5S
MW 544.91
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -2.04

Activity Summary

IC50 32 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.52 8.5437 0.3 30
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.85 8.775 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.3 nM 9.52 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase Y188C... 18665583
Human immunodeficiency virus 1 IC50 = 0.5 nM 9.3 Antiviral activity against HIV1 infected in MT4 cells 22268494
Human immunodeficiency virus 1 IC50 = 0.7 nM 9.15 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase P225H... 18665583
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 3B in MT4 cells 16420058
Human immunodeficiency virus 1 IC50 = 1.1 nM 8.96 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase L100I... 18665583
Human immunodeficiency virus 1 IC50 = 1.2 nM 8.92 Antiviral activity against wild type HIV1 in HeLa cells by MAGI assay 18665583
Human immunodeficiency virus 1 IC50 = 1.4 nM 8.85 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K103N... 18665583
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.4 nM 8.85 Inhibition of HIV1 reverse transcriptase 21207958
Human immunodeficiency virus 1 IC50 = 1.7 nM 8.77 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K103N... 18665583
Human immunodeficiency virus 1 IC50 = 1.8 nM 8.74 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase V108I... 18665583
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 Antiviral activity against HIV1 HxB2 using HeLa MAGI assay 16420058
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 Antiviral activity against HIV1 K103N mutant using HeLa MAGI assay 16420058
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.995 nM 8.7 Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay 18155520
Human immunodeficiency virus 1 IC50 = 2.1 nM 8.68 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase Y181C... 18665583
Human immunodeficiency virus 1 IC50 = 2.3 nM 8.64 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase V106I... 18665583
Human immunodeficiency virus 1 IC50 = 2.6 nM 8.59 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K103N... 18665583
Human immunodeficiency virus 1 IC50 = 2.7 nM 8.57 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase E138K... 18665583
Human immunodeficiency virus 1 IC50 = 2.8 nM 8.55 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K103N... 18665583
Human immunodeficiency virus 1 IC50 = 2.9 nM 8.54 Antiviral activity against HIV1 Y181C mutant using HeLa MAGI assay 16420058
Human immunodeficiency virus 1 IC50 = 3.1 nM 8.51 Antiviral activity against NNRTI-resistant HIV1 with reverse transcriptase K101E... 18665583

Literature References

PubMed DOI Target Context # Activities
18665583 10.1021/jm8004493 Human immunodeficiency virus 1 23
30542530 10.1039/C8MD00300A Human immunodeficiency virus 1 17
16420058 10.1021/jm050670l Human immunodeficiency virus 1 5
19632850 10.1016/j.bmc.2009.06.060 Human immunodeficiency virus type 1 reverse transcriptase 3
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
21207958 10.1021/jm101052g Human immunodeficiency virus type 1 reverse transcriptase 1
22268494 10.1021/jm200990c Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine