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Compound Detail

CHEMBL4229022

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O=C(c1cnc(NC(=O)C2CCCCC2)s1)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4229022
Phase Preclinical
Structure Type MOL
InChI Key WRIVTQGMNQUYTI-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
5.05
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.66
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 C21H20N2O2S
MW 364.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.49

Activity Summary

IC50 6 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histoplasma capsulatum
CHEMBL614625
 IC50 6.72 6.435 190.0 2
Cryptococcus neoformans
CHEMBL365
 IC50 6.42 6.2975 380.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histoplasma capsulatum IC50 = 190.0 nM 6.72 Antifungal activity against Histoplasma capsulatum G217B ATCC 26032 at pH 7 meas... 29580849
Cryptococcus neoformans IC50 = 380.0 nM 6.42 Antifungal activity against wild-type fluconazole-sensitive Cryptococcus neoform... 29580849
Cryptococcus neoformans IC50 = 410.0 nM 6.39 Antifungal activity against fluconazole-resistant Cryptococcus neoformans seroty... 29580849
Cryptococcus neoformans IC50 = 470.0 nM 6.33 Antifungal activity against fluconazole-resistant Cryptococcus neoformans seroty... 29580849
Histoplasma capsulatum IC50 = 710.0 nM 6.15 Antifungal activity against RFP expressing Histoplasma capsulatum infected in La... 29580849
Cryptococcus neoformans IC50 = 890.0 nM 6.05 Antifungal activity against wild type fluconazole-sensitive Cryptococcus neoform... 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