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Compound Detail

CHEMBL356190

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O=C1CSC(c2c(F)cccc2F)N1c1cccc(Br)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356190
Phase Preclinical
Structure Type MOL
InChI Key MGIKECCQMKAOOF-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.2
MW (Da)
3.90
ALogP
3
HBA
0
HBD
33.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9BrF2N2OS
MW 371.21
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.45

Activity Summary

EC50 8 meas. best 7.58
IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.58 6.7871 26.0 7
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 26.0 nM 7.58 Anti-HIV-1 activity against mutant HIV-1 strain (HIV-1IIIB) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Effective concentration (anti-HIV activity) required to reduce HIV-1 induced cyt... 12431069
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Effective concentration (anti-HIV activity) required to reduce HIV-1 induced cyt... 12431069
Human immunodeficiency virus 1 IC50 = 30.0 nM 7.52 Antiviral activity against HIV1 19112024
Human immunodeficiency virus 1 EC50 = 73.0 nM 7.14 Anti-HIV-1 activity against mutant HIV-1 strain (138Glu-Lys) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 940.0 nM 6.03 Anti-HIV-1 activity against mutant HIV-1 strain (100Leu-Ile) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 1020.0 nM 5.99 Anti-HIV-1 activity against mutant HIV-1 strain(188 Tyr-His) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 1880.0 nM 5.73 Anti-HIV-1 activity against mutant HIV-1 strain(181 Tyr-Cys) in CEM cells 12431069

Literature References

PubMed DOI Target Context # Activities
12431069 10.1021/jm020977+ Human immunodeficiency virus 1 11
12431069 10.1021/jm020977+ Human immunodeficiency virus type 1 reverse transcriptase 1
12431069 10.1021/jm020977+ Unchecked 1
18687505 10.1016/j.ejmech.2008.05.036 Human immunodeficiency virus 1
19112024 10.1016/j.bmc.2008.11.075 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine