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Compound Detail

CHEMBL356674

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Cc1cc(C)cc(Sc2c(C)cnc(O)c2[N+](=O)[O-])c1

Basic Information

ChEMBL ID CHEMBL356674
Phase Preclinical
Structure Type MOL
InChI Key SSTLRZVPJLDOCV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
3.77
ALogP
5
HBA
1
HBD
76.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O3S
MW 290.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 120.0 nM 6.92 Inhibition of wild type HIV-1-IIIB strain replication in CEM-SS cells 7473595

Literature References

PubMed DOI Target Context # Activities
7473595 10.1021/jm00023a007 CEM-SS 4
7473595 10.1021/jm00023a007 Human immunodeficiency virus 1 1
7473595 10.1021/jm00023a007 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine