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Compound Detail

CHEMBL512486

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512486
Phase Preclinical
Structure Type MOL
InChI Key WTEMMOWSBJSVCE-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
2.52
ALogP
6
HBA
3
HBD
165.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O6S
MW 458.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.17

Activity Summary

IC50 7 meas. best 7.48
EC50 1 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.29 8.29 5.1 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.48 6.27 33.0 4
CCRF-CEM
CHEMBL382
 IC50 4.44 4.44 36000.0 1
L1210
CHEMBL386
 IC50 4.43 4.43 37000.0 1
ADMET
CHEMBL612558
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 5.1 nM 8.29 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 33.0 nM 7.48 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 191.0 nM 6.72 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1088.0 nM 5.96 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 11920.0 nM 4.92 Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant 19281225
CCRF-CEM IC50 = 36000.0 nM 4.44 Antiproliferative activity against human CEM cells after 3 days 19281225
L1210 IC50 = 37000.0 nM 4.43 Antiproliferative activity against mouse L1210 cells after 2 days 19281225
ADMET IC50 = 41000.0 nM 4.39 Antiproliferative activity against human Molt4/C8 cells after 3 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