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Compound Detail

CHEMBL398174

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

Basic Information

ChEMBL ID CHEMBL398174
Phase Preclinical
Structure Type MOL
InChI Key IQHOGIMNAWJGAN-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

380.8
MW (Da)
3.51
ALogP
3
HBA
2
HBD
93.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClFN2O3S
MW 380.83
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.18

Activity Summary

IC50 6 meas. best 8.7
EC50 3 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 9.0 1.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.7 8.245 2.0 4
ADMET
CHEMBL612558
 IC50 4.85 4.85 14000.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 4.57 4.285 27000.0 2
L1210
CHEMBL386
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2.0 nM 8.7 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.0 nM 8.52 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 6.0 nM 8.22 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 29.0 nM 7.54 Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant 19281225
ADMET IC50 = 14000.0 nM 4.85 Antiproliferative activity against human Molt4/C8 cells after 3 days 19281225
Coxsackievirus B4 EC50 = 27000.0 nM 4.57 Antiviral activity against Coxsackievirus B4 in human HeLa cells assessed as pro... 19281225
L1210 IC50 = 46000.0 nM 4.34 Antiproliferative activity against mouse L1210 cells after 2 days 19281225
Coxsackievirus B4 EC50 = 100000.0 nM 4.0 Antiviral activity against Coxsackievirus B4 in african green monkey Vero cells ... 19281225

Literature References

PubMed DOI Target Context # Activities
17803291 10.1021/jm070488f Human immunodeficiency virus 1 9
17803291 10.1021/jm070488f Unchecked 6
17803291 10.1021/jm070488f Human immunodeficiency virus type 1 reverse transcriptase 4
19281225 10.1021/jm801470b Human immunodeficiency virus type 1 reverse transcriptase 4
19281225 10.1021/jm801470b Human alphaherpesvirus 1 2
17803291 10.1021/jm070488f ADMET 2
19281225 10.1021/jm801470b Influenza A virus H3N2 2
19281225 10.1021/jm801470b MDCK 2
19281225 10.1021/jm801470b ADMET 2
19281225 10.1021/jm801470b Coxsackievirus B4 2
19281225 10.1021/jm801470b Influenza B virus 2
19281225 10.1021/jm801470b Vesicular stomatitis virus 2
19281225 10.1021/jm801470b Influenza A virus 2
19281225 10.1021/jm801470b CCRF-CEM 1
19281225 10.1021/jm801470b Mammalian orthoreovirus 1 1
19281225 10.1021/jm801470b Human respirovirus 3 1
19281225 10.1021/jm801470b HeLa 1
19281225 10.1021/jm801470b Felid alphaherpesvirus 1 1
19281225 10.1021/jm801470b L1210 1
19281225 10.1021/jm801470b Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine