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Compound Detail

CHEMBL3114034

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Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3Br)nc3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114034
Phase Preclinical
Structure Type MOL
InChI Key NCPGIBZMQZDIAD-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

530.5
MW (Da)
5.38
ALogP
6
HBA
1
HBD
81.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20BrN3O3S2
MW 530.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.98

Activity Summary

EC50 2 meas. best 7.22
IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.22 7.22 60.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.75 6.75 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against HIV-1 3B infected in human MT4 cells assessed as inhi... 24457088
Human immunodeficiency virus 1 EC50 = 60.0 nM 7.22 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... 29291935
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 180.0 nM 6.75 Inhibition of GST-tagged recombinant wild type HIV-1 reverse transcriptase p66/p... 24457088
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 180.0 nM 6.75 Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-d... 29291935

Literature References

PubMed DOI Target Context # Activities
24457088 10.1016/j.bmc.2013.12.045 Human immunodeficiency virus 1 2
24457088 10.1016/j.bmc.2013.12.045 Human immunodeficiency virus 2 1
24457088 10.1016/j.bmc.2013.12.045 Unchecked 1
24457088 10.1016/j.bmc.2013.12.045 MT4 1
24457088 10.1016/j.bmc.2013.12.045 Human immunodeficiency virus type 1 reverse transcriptase 1
29291935 10.1016/j.bmc.2017.12.033 Human immunodeficiency virus type 1 reverse transcriptase 1
29291935 10.1016/j.bmc.2017.12.033 Human immunodeficiency virus 1 1
29291935 10.1016/j.bmc.2017.12.033 MT4 1
29291935 10.1016/j.bmc.2017.12.033 Unchecked 1
29291935 10.1016/j.bmc.2017.12.033 Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine