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Compound Detail

CHEMBL126603

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

Basic Information

ChEMBL ID CHEMBL126603
Phase Preclinical
Structure Type MOL
InChI Key BCAYSECFKPQNNX-UHFFFAOYSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

419.9
MW (Da)
2.49
ALogP
4
HBA
3
HBD
122.1
PSA (Ų)
0.59
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 C19H18ClN3O4S
MW 419.89
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.22

Activity Summary

IC50 11 meas. best 8.1
EC50 9 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.72 7.4978 1.9 9
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.1 7.2325 8.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.58 6.675 26.0 4
ADMET
CHEMBL612558
 IC50 4.82 4.82 15000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.9 nM 8.72 Antiviral activity against HIV1 3B in human CEM cells assessed as protection aga... 19281225
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Inhibition of HIV-1 (IIIB) induced cytopathicity in MT-4 cells. 15239667
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 Antiviral activity against HIV1 with reverse transcriptase L100I mutation in hum... 19281225
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against HIV1 3B in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 10.0 nM 8.0 Antiviral activity against HIV1 in MT4 cell line 16722636
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 in C8166 cell line 16722636
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 26.0 nM 7.58 Inhibition of HIV1 reverse transcriptase p66/p51 19281225
Human immunodeficiency virus 1 IC50 = 29.0 nM 7.54 Antiviral activity against HIV1 with reverse transcriptase K103N mutation in hum... 19281225
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Inhibition of Efavirenz resistant HIV-1 (Y181C) induced cytopathicity in MT-4 ce... 15239667
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV1 Y181C mutant in MT4 cell line 16722636
Human immunodeficiency virus 1 IC50 = 74.0 nM 7.13 Antiviral activity against HIV1 with reverse transcriptase Y181C mutation in hum... 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 161.0 nM 6.79 Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant 19281225
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 280.0 nM 6.55 Inhibition of HIV1 reverse transcriptase p66/p51 K103N mutant 19281225
Human immunodeficiency virus 1 IC50 = 690.0 nM 6.16 Antiviral activity against HIV1 with reverse transcriptase Y188L mutation in hum... 19281225
Human immunodeficiency virus 1 EC50 = 800.0 nM 6.1 Inhibition of Efavirenz resistant HIV-1 (K103N-Y181C) induced cytopathicity in M... 15239667
Human immunodeficiency virus 1 EC50 = 1200.0 nM 5.92 Antiviral activity against HIV1 K103N-Y181C mutant in MT4 cell line 16722636
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1645.0 nM 5.78 Inhibition of HIV1 reverse transcriptase p66/p51 Y181I mutant 19281225
ADMET IC50 = 15000.0 nM 4.82 Antiproliferative activity against human Molt4/C8 cells after 3 days 19281225
CCRF-CEM IC50 = 92000.0 nM 4.04 Antiproliferative activity against human CEM cells after 3 days 19281225

Literature References

PubMed DOI Target Context # Activities
19281225 10.1021/jm801470b Human immunodeficiency virus 1 6
16722636 10.1021/jm0512490 Human immunodeficiency virus 1 5
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 Coxsackievirus B4 2
19281225 10.1021/jm801470b Vesicular stomatitis virus 2
19281225 10.1021/jm801470b Influenza A virus 2
19281225 10.1021/jm801470b ADMET 2
19281225 10.1021/jm801470b Influenza B virus 2
16722636 10.1021/jm0512490 C8166 2
16722636 10.1021/jm0512490 MT4 2
19281225 10.1021/jm801470b Influenza A virus H3N2 2
19281225 10.1021/jm801470b L1210 1
19281225 10.1021/jm801470b CCRF-CEM 1
19281225 10.1021/jm801470b HeLa 1
19281225 10.1021/jm801470b Respiratory syncytial virus 1
15239667 10.1021/jm031147e Unchecked 1
19281225 10.1021/jm801470b Felid alphaherpesvirus 1 1

Data from ChEMBL 36 via Core Engine