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Compound Detail

CHEMBL5075467

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CCCCn1sc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075467
Phase Preclinical
Structure Type MOL
InChI Key LUYIHWDYPAZCNN-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

207.3
MW (Da)
2.86
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13NOS
MW 207.30
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.13

Activity Summary

IC50 3 meas. best 5.0
Ki 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.22 5.22 5959.0 1
Unchecked
CHEMBL612545
 IC50 5.0 4.8833 9900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5959.0 nM 5.22 Binding affinity to Candida albicans Fructose-1,6-Bisphosphate Aldolase assessed... 35099959
Unchecked IC50 = 9900.0 nM 5.0 Inhibition of Candida albicans Fructose-1,6-Bisphosphate Aldolase C111S mutant t... 35099959
Unchecked IC50 = 12500.0 nM 4.9 Inhibition of Candida albicans Fructose-1,6-Bisphosphate Aldolase C157S mutant t... 35099959
Unchecked IC50 = 17700.0 nM 4.75 Inhibition of wild type Candida albicans Fructose-1,6-Bisphosphate Aldolase tran... 35099959

Literature References

PubMed DOI Target Context # Activities
35099959 10.1021/acs.jmedchem.1c02102 Unchecked 23

Data from ChEMBL 36 via Core Engine