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Compound Detail

CHEMBL5397495

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N#C/C=C/c1ccc2c(S(=O)(=O)n3nc(Nc4ccc(C#N)c(Cl)c4)nc3N)cccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397495
Phase Preclinical
Structure Type MOL
InChI Key RXXGEBPXQBMTIJ-NSCUHMNNSA-N
5
Targets
10
Activities
2
Assay Types
10
PK Parameters
7
Publications
0
Known Names

Molecular Properties

475.9
MW (Da)
4.06
ALogP
9
HBA
2
HBD
150.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14ClN7O2S
MW 475.92
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.24

Activity Summary

IC50 9 meas. best 9.62
EC50 1 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.62 8.23 0.2 5
Human immunodeficiency virus
CHEMBL613758
 IC50 9.51 9.51 0.3 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.16 9.16 0.7 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.46 6.46 350.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.85 5.85 1420.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.94 4.94 11520.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 397300.0 ng.hr.mL-1 Mus musculus
AUC 142500.0 ng.hr.mL-1 Mus musculus
AUC 427700.0 ng.hr.mL-1 Mus musculus
AUC 183900.0 ng.hr.mL-1 Mus musculus
Cmax 171.04 nM Mus musculus
Cmax 84.68 nM Mus musculus
T1/2 7.7 hr Mus musculus
T1/2 11.5 hr Mus musculus
Tmax 0.7 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.24 nM 9.62 Antiviral activity against wild type HIV1 IIIB infected in human TZM-bl cells 37130343
Human immunodeficiency virus IC50 = 0.31 nM 9.51 Antiviral activity against wild type HIV IIIB infected in human TZM-bl cells 37130343
Human immunodeficiency virus 1 EC50 = 0.689 nM 9.16 Antiviral activity against HIV1 harboring A17 mutant infected in human TZM-bl ce... 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
Cytochrome P450 2C9 IC50 = 1420.0 nM 5.85 Inhibition of CYP2C9 in human liver microsomes using diclofenac and sulfaphenazo... 37130343
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11520.0 nM 4.94 Inhibition of hERG by fluorescence polarization assay 37130343

Literature References

PubMed DOI Target Context # Activities
37130343 10.1021/acs.jmedchem.2c02055 ADMET 51
37130343 10.1021/acs.jmedchem.2c02055 Human immunodeficiency virus 1 6
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 Cytochrome P450 2C9 1
37130343 10.1021/acs.jmedchem.2c02055 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37130343 10.1021/acs.jmedchem.2c02055 Human immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine