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Compound Detail

CHEMBL513080

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513080
Phase Preclinical
Structure Type MOL
InChI Key RDHOEFVZKJXQAV-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
3.02
ALogP
4
HBA
3
HBD
122.1
PSA (Ų)
0.53
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 C20H19ClFN3O4S
MW 451.91
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.26

Activity Summary

IC50 7 meas. best 7.47
EC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 8.7 2.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.47 6.4025 34.0 4
Coxsackievirus B4
CHEMBL612320
 EC50 5.05 5.05 9000.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.8 4.8 16000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.52 4.52 30000.0 1
ADMET
CHEMBL612558
 IC50 4.48 4.48 33000.0 1
L1210
CHEMBL386
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 34.0 nM 7.47 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 130.0 nM 6.89 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 783.0 nM 6.11 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 7165.0 nM 5.14 Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant 19281225
Coxsackievirus B4 EC50 = 9000.0 nM 5.05 Antiviral activity against Coxsackievirus B4 in human HeLa cells assessed as pro... 19281225
Respiratory syncytial virus EC50 = 16000.0 nM 4.8 Antiviral activity against RSV Long in human HeLa cells assessed as protection a... 19281225
CCRF-CEM IC50 = 30000.0 nM 4.52 Antiproliferative activity against human CEM cells after 3 days 19281225
ADMET IC50 = 33000.0 nM 4.48 Antiproliferative activity against human Molt4/C8 cells after 3 days 19281225
L1210 IC50 = 42000.0 nM 4.38 Antiproliferative activity against mouse L1210 cells after 2 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