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Compound Detail

CHEMBL375822

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CCc1c(C(C#N)c2ccccc2)nc(SC(C)C)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375822
Phase Preclinical
Structure Type MOL
InChI Key IALXUIDQZDEWBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.49
ALogP
4
HBA
1
HBD
69.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3OS
MW 313.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 640.0 nM 6.19 Antiviral activity against wild type HIV1 3B in MT4 cells after 4 days by MTT me... 17381078

Literature References

PubMed DOI Target Context # Activities
17381078 10.1021/jm061167r Human immunodeficiency virus 1 1
17381078 10.1021/jm061167r MT4 1
17381078 10.1021/jm061167r Unchecked 1

Data from ChEMBL 36 via Core Engine