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Compound Detail

CHEMBL3358165

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3ccncc3)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358165
Phase Preclinical
Structure Type MOL
InChI Key WOULWISOHTZRJX-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

468.0
MW (Da)
5.16
ALogP
4
HBA
2
HBD
91.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClN3O3S
MW 467.98
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.21

Activity Summary

EC50 6 meas. best 9.7
IC50 6 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.7 7.91 0.2 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.52 6.6483 30.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.2 nM 9.7 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as re... 25418038
Human immunodeficiency virus 1 EC50 = 4.1 nM 8.39 Antiviral activity against HIV1 3B infected in human CEM cells assessed as prote... 25418038
Human immunodeficiency virus 1 EC50 = 4.7 nM 8.33 Antiviral activity against HIV1 NL4-3 expressing reverse transcriptase L100I mut... 25418038
Human immunodeficiency virus 1 EC50 = 9.4 nM 8.03 Antiviral activity against HIV1 NL4-3 expressing reverse transcriptase K103N mut... 25418038
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 30.0 nM 7.52 Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as redu... 25418038
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzy... 25418038
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Inhibition of wild type HIV1 reverse transcriptase V106A mutant assessed as redu... 25418038
Human immunodeficiency virus 1 EC50 = 87.0 nM 7.06 Antiviral activity against HIV1 NL4-3 expressing reverse transcriptase Y181C mut... 25418038
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 220.0 nM 6.66 Inhibition of wild type HIV1 reverse transcriptase K103N mutant assessed as redu... 25418038
Human immunodeficiency virus 1 EC50 = 1111.0 nM 5.95 Antiviral activity against HIV1 NL4-3 expressing reverse transcriptase K103N-Y18... 25418038
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3500.0 nM 5.46 Inhibition of wild type HIV1 reverse transcriptase Y181I/Y181C mutant assessed a... 25418038
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3550.0 nM 5.45 Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as redu... 25418038

Literature References

PubMed DOI Target Context # Activities
25418038 10.1021/jm5011622 Human immunodeficiency virus 1 12
25418038 10.1021/jm5011622 Human immunodeficiency virus type 1 reverse transcriptase 6
25418038 10.1021/jm5011622 Unchecked 1
25418038 10.1021/jm5011622 MT4 1
25418038 10.1021/jm5011622 Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine