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Compound Detail

CHEMBL469569

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

Basic Information

ChEMBL ID CHEMBL469569
Phase Preclinical
Structure Type MOL
InChI Key RAIITPDNSBACNY-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

492.4
MW (Da)
3.37
ALogP
4
HBA
3
HBD
122.1
PSA (Ų)
0.49
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 C21H22BrN3O4S
MW 492.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.94

Activity Summary

IC50 7 meas. best 7.09
EC50 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.82 8.82 1.5 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.09 6.2275 81.0 4
L1210
CHEMBL386
 IC50 4.8 4.8 16000.0 1
ADMET
CHEMBL612558
 IC50 4.8 4.8 16000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.5 nM 8.82 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 81.0 nM 7.09 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 296.0 nM 6.53 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 321.0 nM 6.49 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
L1210 IC50 = 16000.0 nM 4.8 Antiproliferative activity against mouse L1210 cells after 2 days 19281225
ADMET IC50 = 16000.0 nM 4.8 Antiproliferative activity against human Molt4/C8 cells after 3 days 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 15830.0 nM 4.8 Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant 19281225
CCRF-CEM IC50 = 18000.0 nM 4.75 Antiproliferative activity against human CEM 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