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Compound Detail

CHEMBL3394576

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O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394576
Phase Preclinical
Structure Type MOL
InChI Key WJAMFZVSJYMDDT-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
5.41
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.68
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 C21H22N2OS
MW 350.49
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.66

Activity Summary

IC50 11 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cryptococcus neoformans
CHEMBL365
 IC50 6.75 6.28 180.0 6
Histoplasma capsulatum
CHEMBL614625
 IC50 6.32 5.8625 480.0 4
ADMET
CHEMBL612558
 IC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cryptococcus neoformans IC50 = 180.0 nM 6.75 Antifungal activity against wild-type fluconazole-sensitive Cryptococcus neoform... 29580849
Cryptococcus neoformans IC50 = 200.0 nM 6.7 Antifungal activity against fluconazole-resistant Cryptococcus neoformans seroty... 29580849
Cryptococcus neoformans IC50 = 230.0 nM 6.64 Antifungal activity against fluconazole-resistant Cryptococcus neoformans seroty... 29580849
Histoplasma capsulatum IC50 = 480.0 nM 6.32 Antifungal activity against Histoplasma capsulatum G217B ATCC 26032 at pH 7 meas... 29580849
Cryptococcus neoformans IC50 = 670.0 nM 6.17 Antifungal activity against wild type fluconazole-sensitive Cryptococcus neoform... 29580849
Histoplasma capsulatum IC50 = 870.0 nM 6.06 Fungistatic activity against Histoplasma capsulatum OSU76 after 2 to 24 hrs by c... 29580849
Histoplasma capsulatum IC50 = 1260.0 nM 5.9 Antifungal activity against RFP expressing Histoplasma capsulatum infected in La... 29580849
Cryptococcus neoformans IC50 = 1250.0 nM 5.9 Antifungal activity against Cryptococcus neoformans TDY271 after 72 hrs by micro... 29580849
Cryptococcus neoformans IC50 = 3040.0 nM 5.52 Antifungal activity against wild type fluconazole-sensitive Cryptococcus neoform... 29580849
Histoplasma capsulatum IC50 = 6750.0 nM 5.17 Antifungal activity against Histoplasma capsulatum G217B ATCC 26032 at pH 5 meas... 29580849
ADMET IC50 = 54000.0 nM 4.27 Cytotoxicity against mouse P388D1 HepG2 cells after 48 hrs by crystal violet sta... 25543205

Literature References

PubMed DOI Target Context # Activities
29580849 10.1016/j.bmc.2018.01.024 Cryptococcus neoformans 11
29580849 10.1016/j.bmc.2018.01.024 Histoplasma capsulatum 7
29580849 10.1016/j.bmc.2018.01.024 No relevant target 3
29580849 10.1016/j.bmc.2018.01.024 ADMET 3
25543205 10.1016/j.bmc.2014.12.006 Cryptococcus neoformans 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
25543205 10.1016/j.bmc.2014.12.006 Molecular identity unknown 2
25543205 10.1016/j.bmc.2014.12.006 ADMET 1
29580849 10.1016/j.bmc.2018.01.024 P388D1 1
25543205 10.1016/j.bmc.2014.12.006 Unchecked 1
25543205 10.1016/j.bmc.2014.12.006 HepG2 1
- 10.6019/CHEMBL4513161 Candida albicans 1
- 10.6019/CHEMBL4513161 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513161 Escherichia coli 1
- 10.6019/CHEMBL4513161 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513161 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513161 Staphylococcus aureus 1
- 10.6019/CHEMBL4513161 Erythrocyte 1
- 10.6019/CHEMBL4513161 HEK293 1

Data from ChEMBL 36 via Core Engine