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Compound Detail

CHEMBL469985

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

Basic Information

ChEMBL ID CHEMBL469985
Phase Preclinical
Structure Type MOL
InChI Key BKTJWPUTHXVNFW-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
2.88
ALogP
4
HBA
3
HBD
122.1
PSA (Ų)
0.55
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 C20H20ClN3O4S
MW 433.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

IC50 10 meas. best 8.15
EC50 2 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 1
CHEMBL378
 IC50 8.15 7.66 7.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.57 6.5425 27.0 4
ADMET
CHEMBL612558
 IC50 5.05 5.05 9000.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 4.92 4.92 12000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.8 4.8 16000.0 1
L1210
CHEMBL386
 IC50 4.58 4.58 26000.0 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 1 IC50 = 7.0 nM 8.15 Antiviral activity against HIV1 with reverse transcriptase L100I mutation in hum... 19281225
Human immunodeficiency virus 1 IC50 = 19.0 nM 7.72 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in hum... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 27.0 nM 7.57 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus 1 IC50 = 78.0 nM 7.11 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in hum... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 143.0 nM 6.84 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 351.0 nM 6.46 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5055.0 nM 5.3 Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant 19281225
ADMET IC50 = 9000.0 nM 5.05 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 = 16000.0 nM 4.8 Antiproliferative activity against human CEM cells after 3 days 19281225
L1210 IC50 = 26000.0 nM 4.58 Antiproliferative activity against mouse L1210 cells after 2 days 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