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Compound Detail

CHEMBL5425978

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CCc1c(C(N=[N+]=[N-])c2cc(C)cc(C)c2)nc(SC(C)C)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425978
Phase Preclinical
Structure Type MOL
InChI Key YTIVTUOPMNUJHI-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
4.85
ALogP
4
HBA
1
HBD
94.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N5OS
MW 357.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.84

Activity Summary

EC50 6 meas. best 7.17
IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.17 5.8433 67.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 67.0 nM 7.17 Anti-HIV activity against wild type HIV-1 IIIB infected in human MT4 cells asses... 36577220
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibition of wild type HIV-1 reverse transcriptase assessed as assessed as inhi... 36577220
Human immunodeficiency virus 1 EC50 = 410.0 nM 6.39 Anti-HIV activity against drug resistant HIV-1 harboring E138K mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 970.0 nM 6.01 Anti-HIV activity against drug resistant HIV-1 harboring L100I mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 4680.0 nM 5.33 Anti-HIV activity against drug resistant HIV-1 harboring Y181C mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 4820.0 nM 5.32 Anti-HIV activity against drug resistant HIV-1 harboring K103N mutant infected i... 36577220
Human immunodeficiency virus 1 EC50 = 14280.0 nM 4.84 Anti-HIV activity against drug resistant HIV-1 harboring F227L/V106A mutant infe... 36577220

Literature References

PubMed DOI Target Context # Activities
36577220 10.1016/j.ejmech.2022.115042 Human immunodeficiency virus 1 7
36577220 10.1016/j.ejmech.2022.115042 MT4 1
36577220 10.1016/j.ejmech.2022.115042 ADMET 1
36577220 10.1016/j.ejmech.2022.115042 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine