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Compound Detail

CHEMBL383700

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

Basic Information

ChEMBL ID CHEMBL383700
Phase Preclinical
Structure Type MOL
InChI Key CXCUAHNJJFVYMU-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
3.91
ALogP
4
HBA
3
HBD
91.1
PSA (Ų)
0.55
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 C20H22ClN3O3S
MW 419.93
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

EC50 11 meas. best 9.15
IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.15 8.1144 0.7 9
Human immunodeficiency virus
CHEMBL613758
 EC50 8.22 8.16 6.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.0 7.05 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.6998 nM 9.15 Antiviral activity against HIV1 in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against HIV1 in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 0.7 nM 9.15 Antiviral activity against HIV1 3B in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 in C8166 cell line 16722636
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Antiviral activity against HIV1 3BBa-L in human macrophages 16722636
Human immunodeficiency virus EC50 = 6.0 nM 8.22 Activity against HIV-112 assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus 1 EC50 = 6.4 nM 8.19 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Activity against HIV1 3B assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus EC50 = 8.0 nM 8.1 Activity against HIV-AB1 assessed by inhibition of p24 production in human lymph... 16722636
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10.0 nM 8.0 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Antiviral activity against HIV1 Y181C mutant in MT4 cell line 16722636
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 800.0 nM 6.1 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus 1 EC50 = 8600.0 nM 5.07 Antiviral activity against HIV1 K103N-Y181C mutant in MT4 cell line 16722636

Literature References

PubMed DOI Target Context # Activities
16722636 10.1021/jm0512490 Human immunodeficiency virus 1 8
16722636 10.1021/jm0512490 Lymphocyte 4
19281225 10.1021/jm801470b Human immunodeficiency virus type 1 reverse transcriptase 4
16722636 10.1021/jm0512490 MT4 2
19281225 10.1021/jm801470b Human alphaherpesvirus 1 2
19281225 10.1021/jm801470b MDCK 2
19281225 10.1021/jm801470b Coxsackievirus B4 2
19281225 10.1021/jm801470b Influenza A virus 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 Influenza A virus H3N2 2
16722636 10.1021/jm0512490 Macrophage 2
16722636 10.1021/jm0512490 Human immunodeficiency virus 2
16722636 10.1021/jm0512490 C8166 2
19281225 10.1021/jm801470b CCRF-CEM 1
19281225 10.1021/jm801470b HeLa 1
19281225 10.1021/jm801470b Felid alphaherpesvirus 1 1
19281225 10.1021/jm801470b Human immunodeficiency virus 2 1
19281225 10.1021/jm801470b Human respirovirus 3 1

Data from ChEMBL 36 via Core Engine