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Compound Detail

CHEMBL470630

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

Basic Information

ChEMBL ID CHEMBL470630
Phase Preclinical
Structure Type MOL
InChI Key ZRYHQJAOERFYMX-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

514.4
MW (Da)
2.40
ALogP
5
HBA
3
HBD
139.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20BrN3O5S2
MW 514.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.12

Activity Summary

IC50 6 meas. best 8.7
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 type 1 reverse transcriptase
CHEMBL247
 IC50 8.7 7.6233 2.0 3
ADMET
CHEMBL612558
 IC50 4.96 4.96 11000.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 4.92 4.92 12000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.85 4.85 14000.0 1
L1210
CHEMBL386
 IC50 4.77 4.77 17000.0 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 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 13.0 nM 7.89 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 529.0 nM 6.28 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
ADMET IC50 = 11000.0 nM 4.96 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 = 14000.0 nM 4.85 Antiproliferative activity against human CEM cells after 3 days 19281225
L1210 IC50 = 17000.0 nM 4.77 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