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Compound Detail

CHEMBL4229230

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O=C(Nc1ncc(Cc2cccc3c2CCC3)s1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4229230
Phase Preclinical
Structure Type MOL
InChI Key YGDKTFYDEPWOQP-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
4.74
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2OS
MW 340.49
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.46

Activity Summary

IC50 5 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histoplasma capsulatum
CHEMBL614625
 IC50 6.6 6.6 250.0 1
Cryptococcus neoformans
CHEMBL365
 IC50 6.43 6.3875 370.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histoplasma capsulatum IC50 = 250.0 nM 6.6 Antifungal activity against Histoplasma capsulatum G217B ATCC 26032 at pH 7 meas... 29580849
Cryptococcus neoformans IC50 = 370.0 nM 6.43 Antifungal activity against fluconazole-resistant Cryptococcus neoformans seroty... 29580849
Cryptococcus neoformans IC50 = 410.0 nM 6.39 Antifungal activity against wild type fluconazole-sensitive Cryptococcus neoform... 29580849
Cryptococcus neoformans IC50 = 420.0 nM 6.38 Antifungal activity against wild-type fluconazole-sensitive Cryptococcus neoform... 29580849
Cryptococcus neoformans IC50 = 450.0 nM 6.35 Antifungal activity against fluconazole-resistant Cryptococcus neoformans seroty... 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 2
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