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Compound Detail

CHEMBL3786071

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CCN/C(=N\S(=O)(=O)c1ccc2[nH]c(C(F)(F)F)cc2c1)N1CC(C)(C)C=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786071
Phase Preclinical
Structure Type MOL
InChI Key DJJDUYJZKRGQQO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.17
ALogP
3
HBA
2
HBD
89.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20F3N5O2S
MW 415.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.12

Activity Summary

Ki 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.79 6.79 160.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 160.2 nM 6.79 Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 recept... 26876931

Literature References

PubMed DOI Target Context # Activities
26876931 10.1016/j.bmcl.2016.02.001 5-hydroxytryptamine receptor 6 2
26876931 10.1016/j.bmcl.2016.02.001 Hepatocyte 2

Data from ChEMBL 36 via Core Engine