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Compound Detail

CHEMBL196846

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c1ccc(-c2ccc(-c3cn4c5c(sc4n3)CCCC5)cc2)cc1

Basic Information

ChEMBL ID CHEMBL196846
Phase Preclinical
Structure Type MOL
InChI Key QACOHSHSSRYUSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
5.61
ALogP
3
HBA
0
HBD
17.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2S
MW 330.46
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.45

Activity Summary

EC50 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
EC50 5.42 5.42 3790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus EC50 = 3790.0 nM 5.42 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