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Compound Detail

CHEMBL469804

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

Basic Information

ChEMBL ID CHEMBL469804
Phase Preclinical
Structure Type MOL
InChI Key KBNLUWZXFHNUPZ-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

465.9
MW (Da)
3.40
ALogP
4
HBA
3
HBD
122.1
PSA (Ų)
0.52
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 C21H21ClFN3O4S
MW 465.93
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 6 meas. best 6.45
EC50 3 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.34 8.34 4.6 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.45 6.11 359.0 3
Coxsackievirus B4
CHEMBL612320
 EC50 5.05 5.05 9000.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.7 4.7 20000.0 1
ADMET
CHEMBL612558
 IC50 4.6 4.6 25000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.57 4.57 27000.0 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 = 4.6 nM 8.34 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 359.0 nM 6.45 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 390.0 nM 6.41 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3387.0 nM 5.47 Inhibition of HIV1 reverse transcriptase p66/p51 K103N 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 = 20000.0 nM 4.7 Antiviral activity against RSV Long in human HeLa cells assessed as protection a... 19281225
ADMET IC50 = 25000.0 nM 4.6 Antiproliferative activity against human Molt4/C8 cells after 3 days 19281225
CCRF-CEM IC50 = 27000.0 nM 4.57 Antiproliferative activity against human CEM 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