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Compound Detail

CHEMBL127012

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

Basic Information

ChEMBL ID CHEMBL127012
Phase Preclinical
Structure Type MOL
InChI Key UDJDZBKDACDLLY-UHFFFAOYSA-N
6
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
2.87
ALogP
4
HBA
3
HBD
122.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
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 -1.07

Activity Summary

IC50 11 meas. best 8.05
EC50 7 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.8 7.7233 1.6 6
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.05 7.275 9.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.7 6.7425 20.0 4
ADMET
CHEMBL612558
 IC50 5.42 5.42 3800.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 5.22 5.22 6000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.96 4.96 11000.0 1
L1210
CHEMBL386
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.6 nM 8.8 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as in... 22712652
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Inhibition of HIV-1 (IIIB) induced cytopathicity in MT-4 cells. 15239667
Human immunodeficiency virus 1 IC50 = 9.0 nM 8.05 Antiviral activity against HIV1 with reverse transcriptase L100I mutation in hum... 19281225
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Inhibition of Efavirenz resistant HIV-1 (Y181C) induced cytopathicity in MT-4 ce... 15239667
Human immunodeficiency virus 1 IC50 = 14.0 nM 7.85 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in hum... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus 1 IC50 = 96.0 nM 7.02 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in hum... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 112.0 nM 6.95 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 190.0 nM 6.72 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus 1 IC50 = 660.0 nM 6.18 Antiviral activity against HIV1 with reverse transcriptase Y188L mutation in hum... 19281225
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 Antiviral activity against HIV1 harboring RT K103N/Y181C double mutant infected ... 32883642
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 Inhibition of Efavirenz resistant HIV-1 (K103N-Y181C) induced cytopathicity in M... 15239667
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2493.0 nM 5.6 Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant 19281225
ADMET IC50 = 3800.0 nM 5.42 Antiproliferative activity against human Molt4/C8 cells after 3 days 19281225
Coxsackievirus B4 EC50 = 6000.0 nM 5.22 Antiviral activity against Coxsackievirus B4 in human HeLa cells assessed as pro... 19281225
CCRF-CEM IC50 = 11000.0 nM 4.96 Antiproliferative activity against human CEM cells after 3 days 19281225
L1210 IC50 = 12000.0 nM 4.92 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
15239667 10.1021/jm031147e Human immunodeficiency virus 1 4
19281225 10.1021/jm801470b Human immunodeficiency virus type 1 reverse transcriptase 4
19281225 10.1021/jm801470b Human alphaherpesvirus 1 2
19281225 10.1021/jm801470b MDCK 2
19281225 10.1021/jm801470b Influenza A virus 2
19281225 10.1021/jm801470b Influenza A virus H3N2 2
19281225 10.1021/jm801470b Coxsackievirus B4 2
19281225 10.1021/jm801470b Vesicular stomatitis virus 2
19281225 10.1021/jm801470b Influenza B virus 2
19281225 10.1021/jm801470b ADMET 2
19281225 10.1021/jm801470b HeLa 1
19281225 10.1021/jm801470b Vero 1
19281225 10.1021/jm801470b Respiratory syncytial virus 1
19281225 10.1021/jm801470b L1210 1
19281225 10.1021/jm801470b Human respirovirus 3 1
19281225 10.1021/jm801470b Human immunodeficiency virus 2 1
19281225 10.1021/jm801470b Sindbis virus 1
15239667 10.1021/jm031147e Unchecked 1
32883642 10.1016/j.ejmech.2020.112696 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine