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

CHEMBL5395699

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
N#Cc1ccc2c(S(=O)(=O)n3nc(Nc4ccc(C#N)c(C#N)c4)nc3N)cccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395699
Phase Preclinical
Structure Type MOL
InChI Key ZXADQUMQHAGXSJ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

440.4
MW (Da)
2.61
ALogP
10
HBA
2
HBD
174.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12N8O2S
MW 440.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.45

Activity Summary

IC50 6 meas. best 9.49
EC50 2 meas. best 9.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.58 9.58 0.3 1
Human immunodeficiency virus
CHEMBL613758
 IC50 9.49 9.49 0.3 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.89 7.8825 1.3 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.46 6.46 350.0 1
ADMET
CHEMBL612558
 EC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.263 nM 9.58 Antiviral activity against wild type HIV1 IIIB infected in human TZM-bl cells 37130343
Human immunodeficiency virus IC50 = 0.32 nM 9.49 Antiviral activity against wild type HIV IIIB infected in human TZM-bl cells 37130343
Human immunodeficiency virus 1 IC50 = 1.3 nM 8.89 Antiviral activity against HIV1 harboring A17 mutant infected in human TZM-bl ce... 37130343
Human immunodeficiency virus 1 IC50 = 3.7 nM 8.43 Antiviral activity against HIV1 harboring Y181C mutant infected in human TZM-bl ... 37130343
Human immunodeficiency virus 1 IC50 = 5.9 nM 8.23 Antiviral activity against HIV1 harboring K103N mutant infected in human TZM-bl ... 37130343
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 350.0 nM 6.46 Inhibition of HIV1 Reverse transcriptase incubated for 30 mins by fluorescence b... 37130343
Human immunodeficiency virus 1 IC50 = 1050.0 nM 5.98 Antiviral activity against HIV1 harboring L100I/K103N double mutant infected in ... 37130343
ADMET EC50 = 50000.0 nM 4.3 Neurotoxicity in mouse primary neurons assessed as loss of MAP-2 intensity incub... 37130343

Literature References

PubMed DOI Target Context # Activities
37130343 10.1021/acs.jmedchem.2c02055 ADMET 10
37130343 10.1021/acs.jmedchem.2c02055 Human immunodeficiency virus 1 5
37130343 10.1021/acs.jmedchem.2c02055 TZM 2
37130343 10.1021/acs.jmedchem.2c02055 Human immunodeficiency virus type 1 reverse transcriptase 1
37130343 10.1021/acs.jmedchem.2c02055 Human immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine