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Compound Detail

CHEMBL387624

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O=C1NC(=S)S/C1=C\c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387624
Phase Preclinical
Structure Type MOL
InChI Key BQOQSIQMDZUHKF-YVMONPNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
2.31
ALogP
3
HBA
1
HBD
29.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6FNOS2
MW 239.30
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -2.03

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arylamine N-acetyltransferase 1
CHEMBL5101
 IC50 4.89 4.89 12900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arylamine N-acetyltransferase 1 IC50 = 12900.0 nM 4.89 Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using ... 19059786

Literature References

PubMed DOI Target Context # Activities
17049255 10.1016/j.bmc.2006.09.038 Cryptococcus neoformans 45
17049255 10.1016/j.bmc.2006.09.038 Candida albicans 25
17049255 10.1016/j.bmc.2006.09.038 Trichophyton rubrum 7
17049255 10.1016/j.bmc.2006.09.038 Trichophyton benhamiae 6
17049255 10.1016/j.bmc.2006.09.038 Candida tropicalis 4
17049255 10.1016/j.bmc.2006.09.038 Kluyveromyces marxianus 4
17049255 10.1016/j.bmc.2006.09.038 Nakaseomyces glabratus 4
17049255 10.1016/j.bmc.2006.09.038 Candida parapsilosis 4
17049255 10.1016/j.bmc.2006.09.038 Clavispora lusitaniae 4
17049255 10.1016/j.bmc.2006.09.038 NON-PROTEIN TARGET 4
17049255 10.1016/j.bmc.2006.09.038 Pichia kudriavzevii 4
19059786 10.1016/j.bmc.2008.11.032 Arylamine N-acetyltransferase 1
19059786 10.1016/j.bmc.2008.11.032 Unchecked 1
19059786 10.1016/j.bmc.2008.11.032 Arylamine N-acetyltransferase 1 1
17049255 10.1016/j.bmc.2006.09.038 Nannizzia gypsea 1
17049255 10.1016/j.bmc.2006.09.038 Aspergillus flavus 1
17049255 10.1016/j.bmc.2006.09.038 Aspergillus fumigatus 1
17049255 10.1016/j.bmc.2006.09.038 Aspergillus niger 1
17049255 10.1016/j.bmc.2006.09.038 Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine