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Compound Detail

CHEMBL5289271

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Cc1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccc(C)s3)C2)s1

Basic Information

ChEMBL ID CHEMBL5289271
Phase Preclinical
Structure Type MOL
InChI Key HMMWQKKXVBVONG-ZRDIBKRKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
6.45
ALogP
4
HBA
0
HBD
15.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2S2
MW 364.54
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
IC50 8.77 8.77 1.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1.7 nM 8.77 Antiinflammatory activity in carrageenan induced rat paw edema model assessed in... 32795767

Literature References

PubMed DOI Target Context # Activities
32795767 10.1016/j.ejmech.2020.112666 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine