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Compound Detail

CHEMBL5413193

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CCCCCn1nc(-c2ccccc2)n(CC(=O)NNC(=S)Nc2cccc(F)c2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5413193
Phase Preclinical
Structure Type MOL
InChI Key QMZQVZIHDISGPD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
3.06
ALogP
6
HBA
3
HBD
93.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FN6O2S
MW 456.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.33

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mushroom tyrosinase
CHEMBL6066154
 IC50 4.82 4.82 15200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mushroom tyrosinase IC50 = 15200.0 nM 4.82 Inhibition of mushroom tyrosinase incubated for 10 mins by spectrophotometric an... 35717871

Literature References

PubMed DOI Target Context # Activities
35717871 10.1016/j.ejmech.2022.114525 Mushroom tyrosinase 1

Data from ChEMBL 36 via Core Engine