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Compound Detail

CHEMBL5412528

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N#Cc1ccc(Nc2nc(N)n(S(=O)(=O)c3cccc4cc(C#N)ccc34)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412528
Phase Preclinical
Structure Type MOL
InChI Key QYGQMRAJVGLONJ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
2.74
ALogP
9
HBA
2
HBD
150.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13N7O2S
MW 415.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

IC50 7 meas. best 9.64
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.64 7.706 0.2 5
Human immunodeficiency virus
CHEMBL613758
 IC50 9.49 9.49 0.3 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.16 6.16 700.0 1
ADMET
CHEMBL612558
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.23 nM 9.64 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 = 8.8 nM 8.06 Antiviral activity against HIV1 harboring K103N mutant infected in human TZM-bl ... 37130343
Human immunodeficiency virus 1 IC50 = 18.0 nM 7.75 Antiviral activity against HIV1 harboring Y181C mutant infected in human TZM-bl ... 37130343
Human immunodeficiency virus 1 IC50 = 55.0 nM 7.26 Antiviral activity against HIV1 harboring A17 mutant infected in human TZM-bl ce... 37130343
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 700.0 nM 6.16 Inhibition of HIV1 Reverse transcriptase incubated for 30 mins by fluorescence b... 37130343
ADMET EC50 = 1000.0 nM 6.0 Neurotoxicity in mouse primary neurons assessed as loss of MAP-2 intensity incub... 37130343
Human immunodeficiency virus 1 IC50 = 1500.0 nM 5.82 Antiviral activity against HIV1 harboring L100I/K103N double mutant infected in ... 37130343

Literature References

PubMed DOI Target Context # Activities
37130343 10.1021/acs.jmedchem.2c02055 ADMET 11
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