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Compound Detail

CHEMBL469562

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

Basic Information

ChEMBL ID CHEMBL469562
Phase Preclinical
Structure Type MOL
InChI Key ZWDMOCLWOFLYJB-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.4
MW (Da)
2.98
ALogP
4
HBA
3
HBD
122.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20BrN3O4S
MW 478.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 7 meas. best 7.8
EC50 3 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.72 8.72 1.9 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.8 6.805 16.0 4
Coxsackievirus B4
CHEMBL612320
 EC50 5.7 5.7 2000.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 5.4 5.4 4000.0 1
ADMET
CHEMBL612558
 IC50 5.06 5.06 8700.0 1
CCRF-CEM
CHEMBL382
 IC50 5.0 5.0 10000.0 1
L1210
CHEMBL386
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.9 nM 8.72 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 16.0 nM 7.8 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 41.0 nM 7.39 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 509.0 nM 6.29 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1810.0 nM 5.74 Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant 19281225
Coxsackievirus B4 EC50 = 2000.0 nM 5.7 Antiviral activity against Coxsackievirus B4 in human HeLa cells assessed as pro... 19281225
Respiratory syncytial virus EC50 = 4000.0 nM 5.4 Antiviral activity against RSV Long in human HeLa cells assessed as protection a... 19281225
ADMET IC50 = 8700.0 nM 5.06 Antiproliferative activity against human Molt4/C8 cells after 3 days 19281225
L1210 IC50 = 10000.0 nM 5.0 Antiproliferative activity against mouse L1210 cells after 2 days 19281225
CCRF-CEM IC50 = 10000.0 nM 5.0 Antiproliferative activity against human CEM cells after 3 days 19281225

Literature References

PubMed DOI Target Context # Activities
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 Vero 1
19281225 10.1021/jm801470b Respiratory syncytial virus 1
19281225 10.1021/jm801470b Human immunodeficiency virus 1 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