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Compound Detail

CHEMBL359315

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Cc1cccc(N2C(=O)CSC2c2c(C)cccc2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359315
Phase Preclinical
Structure Type MOL
InChI Key WCBHLHHABJJEHT-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.62
ALogP
3
HBA
0
HBD
33.2
PSA (Ų)
0.85
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 C16H15FN2OS
MW 302.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.56

Activity Summary

EC50 8 meas. best 7.51
IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.51 6.4425 31.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.54 5.54 2850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 31.0 nM 7.51 Anti-HIV-1 activity against mutant HIV-1 strain (HIV-1IIIB) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 40.0 nM 7.4 Effective concentration (anti-HIV activity) required to reduce HIV-1 induced cyt... 12431069
Human immunodeficiency virus 1 EC50 = 53.0 nM 7.28 Effective concentration (anti-HIV activity) required to reduce HIV-1 induced cyt... 12431069
Human immunodeficiency virus 1 EC50 = 102.0 nM 6.99 Anti-HIV-1 activity against mutant HIV-1 strain (100Leu-Ile) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 124.0 nM 6.91 Anti-HIV-1 activity against mutant HIV-1 strain (138Glu-Lys) in CEM cells 12431069
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2850.0 nM 5.54 HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template... 12431069
Human immunodeficiency virus 1 EC50 = 4640.0 nM 5.33 Anti-HIV-1 activity against mutant HIV-1 strain(188 Tyr-His) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 7280.0 nM 5.14 Anti-HIV-1 activity against mutant HIV-1 strain(181 Tyr-Cys) in CEM cells 12431069
Human immunodeficiency virus 1 EC50 = 10500.0 nM 4.98 Anti-HIV-1 activity against mutant HIV-1 strain (103Lys-Asn) 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

Data from ChEMBL 36 via Core Engine