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Compound Detail

CHEMBL502565

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502565
Phase Preclinical
Structure Type MOL
InChI Key FKUXHXTYZGJMGB-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

484.0
MW (Da)
2.68
ALogP
5
HBA
3
HBD
139.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN3O5S2
MW 484.00
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 10 meas. best 9.4
EC50 4 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 9.4 7.535 0.4 4
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 7.5167 2.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.64 8.64 2.3 1
Coxsackievirus B4
CHEMBL612320
 EC50 5.52 5.22 3000.0 2
ADMET
CHEMBL612558
 IC50 5.06 5.06 8800.0 1
CCRF-CEM
CHEMBL382
 IC50 4.89 4.89 13000.0 1
L1210
CHEMBL386
 IC50 4.82 4.82 15000.0 1
Mammalian orthoreovirus 1
CHEMBL612927
 EC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 0.4 nM 9.4 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 Antiviral activity against HIV1 with reverse transcriptase L100I mutation in hum... 19281225
Human immunodeficiency virus 1 EC50 = 2.3 nM 8.64 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4.0 nM 8.4 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus 1 IC50 = 36.0 nM 7.44 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in hum... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 233.0 nM 6.63 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus 1 IC50 = 390.0 nM 6.41 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in hum... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1944.0 nM 5.71 Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant 19281225
Coxsackievirus B4 EC50 = 3000.0 nM 5.52 Antiviral activity against Coxsackievirus B4 in human HeLa cells assessed as pro... 19281225
ADMET IC50 = 8800.0 nM 5.06 Antiproliferative activity against human Molt4/C8 cells after 3 days 19281225
Coxsackievirus B4 EC50 = 12000.0 nM 4.92 Antiviral activity against Coxsackievirus B4 in african green monkey Vero cells ... 19281225
CCRF-CEM IC50 = 13000.0 nM 4.89 Antiproliferative activity against human CEM cells after 3 days 19281225
L1210 IC50 = 15000.0 nM 4.82 Antiproliferative activity against mouse L1210 cells after 2 days 19281225
Mammalian orthoreovirus 1 EC50 = 20000.0 nM 4.7 Antiviral activity against Reovirus 1 in african green monkey Vero cells assesse... 19281225

Literature References

PubMed DOI Target Context # Activities
19281225 10.1021/jm801470b Human immunodeficiency virus 1 6
19281225 10.1021/jm801470b Human immunodeficiency virus type 1 reverse transcriptase 4
19281225 10.1021/jm801470b Coxsackievirus B4 2
19281225 10.1021/jm801470b Influenza A virus 2
19281225 10.1021/jm801470b MDCK 2
19281225 10.1021/jm801470b Influenza A virus H3N2 2
19281225 10.1021/jm801470b Influenza B virus 2
19281225 10.1021/jm801470b Human alphaherpesvirus 1 2
19281225 10.1021/jm801470b Vesicular stomatitis virus 2
19281225 10.1021/jm801470b ADMET 2
19281225 10.1021/jm801470b Respiratory syncytial virus 1
19281225 10.1021/jm801470b Vero 1
19281225 10.1021/jm801470b Human respirovirus 3 1
19281225 10.1021/jm801470b Mammalian orthoreovirus 1 1
19281225 10.1021/jm801470b Sindbis virus 1
19281225 10.1021/jm801470b Punta Toro virus 1
19281225 10.1021/jm801470b Felid alphaherpesvirus 1 1
19281225 10.1021/jm801470b HeLa 1
19281225 10.1021/jm801470b CCRF-CEM 1
19281225 10.1021/jm801470b L1210 1

Data from ChEMBL 36 via Core Engine