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Compound Detail

CHEMBL4226423

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O=C(Nc1ncc(Cc2cccc3sccc23)s1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4226423
Phase Preclinical
Structure Type MOL
InChI Key UOKJMTPXSLLCAD-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
5.47
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.67
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2OS2
MW 356.52
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.30

Activity Summary

IC50 6 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cryptococcus neoformans
CHEMBL365
 IC50 6.89 6.7725 130.0 4
Histoplasma capsulatum
CHEMBL614625
 IC50 6.7 6.31 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cryptococcus neoformans IC50 = 130.0 nM 6.89 Antifungal activity against fluconazole-resistant Cryptococcus neoformans seroty... 29580849
Cryptococcus neoformans IC50 = 160.0 nM 6.8 Antifungal activity against wild-type fluconazole-sensitive Cryptococcus neoform... 29580849
Cryptococcus neoformans IC50 = 190.0 nM 6.72 Antifungal activity against fluconazole-resistant Cryptococcus neoformans seroty... 29580849
Histoplasma capsulatum IC50 = 200.0 nM 6.7 Antifungal activity against Histoplasma capsulatum G217B ATCC 26032 at pH 7 meas... 29580849
Cryptococcus neoformans IC50 = 210.0 nM 6.68 Antifungal activity against wild type fluconazole-sensitive Cryptococcus neoform... 29580849
Histoplasma capsulatum IC50 = 1210.0 nM 5.92 Antifungal activity against RFP expressing Histoplasma capsulatum infected in La... 29580849

Literature References

PubMed DOI Target Context # Activities
29580849 10.1016/j.bmc.2018.01.024 Cryptococcus neoformans 8
29580849 10.1016/j.bmc.2018.01.024 Histoplasma capsulatum 4
29580849 10.1016/j.bmc.2018.01.024 ADMET 2
29580849 10.1016/j.bmc.2018.01.024 P388D1 1

Data from ChEMBL 36 via Core Engine