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Compound Detail

CHEMBL4067774

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CCS(=O)(=O)Nc1ccncc1-c1ccc(C#N)c2ccccc12

Basic Information

ChEMBL ID CHEMBL4067774
Phase Preclinical
Structure Type MOL
InChI Key OFZKAEMIVDRBLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.54
ALogP
4
HBA
1
HBD
82.8
PSA (Ų)
0.79
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 C18H15N3O2S
MW 337.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
IC50 6.15 6.15 713.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
28351592 10.1016/j.bmcl.2017.03.041 Solute carrier family 22 member 12 1

Data from ChEMBL 36 via Core Engine