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Compound Detail

CHEMBL5410853

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CCCCCn1nc(-c2ccccc2)n(CC(=O)NNC(=S)Nc2ccc(Br)cc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410853
Phase Preclinical
Structure Type MOL
InChI Key TZBPNKIYWNFCTO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
3.68
ALogP
6
HBA
3
HBD
93.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25BrN6O2S
MW 517.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.11

Activity Summary

IC50 1 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mushroom tyrosinase
CHEMBL6066154
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mushroom tyrosinase IC50 = 19.0 nM 7.72 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