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Compound Detail

CHEMBL2179495

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CN(C)S(=O)(=O)CCCn1c2c(c3cc(C#N)ccc31)CCCC2

Basic Information

ChEMBL ID CHEMBL2179495
Phase Preclinical
Structure Type MOL
InChI Key TYOUBEAPKZQVRT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
2.67
ALogP
4
HBA
0
HBD
66.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N3O2S
MW 345.47
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.62

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Scavenger receptor class B member 1
CHEMBL1914272
IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
22784640 10.1016/j.bmcl.2012.06.038 Scavenger receptor class B member 1 1

Data from ChEMBL 36 via Core Engine