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Compound Detail

CHEMBL3785894

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CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785894
Phase Preclinical
Structure Type MOL
InChI Key DOOXYGPEZFIDOH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

406.9
MW (Da)
3.13
ALogP
4
HBA
2
HBD
94.4
PSA (Ų)
0.60
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 C18H19ClN4O3S
MW 406.90
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.09

Activity Summary

Ki 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.6 6.6 251.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 251.2 nM 6.6 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 LLC-PK1 2
26876931 10.1016/j.bmcl.2016.02.001 5-hydroxytryptamine receptor 6 2

Data from ChEMBL 36 via Core Engine