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Compound Detail

CHEMBL382067

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N=c1sc2c(n1CC(=O)c1ccc(-c3ccccc3)cc1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382067
Phase Preclinical
Structure Type MOL
InChI Key CKZFNQNLNCLHNJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
4.46
ALogP
4
HBA
1
HBD
45.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2OS
MW 348.47
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.12

Activity Summary

EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 EC50 5.64 5.64 2290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus EC50 = 2290.0 nM 5.64 Concentration required to inhibit dexamethasone-induced death of mice thymocytes 16190767

Literature References

PubMed DOI Target Context # Activities
16190767 10.1021/jm0502034 Mus musculus 2
16190767 10.1021/jm0502034 Unchecked 1

Data from ChEMBL 36 via Core Engine