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Compound Detail

CHEMBL1834226

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CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1834226
Phase Preclinical
Structure Type MOL
InChI Key MKGZFKFZQDUADL-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

342.9
MW (Da)
2.32
ALogP
3
HBA
1
HBD
74.1
PSA (Ų)
0.67
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 C14H19ClN4O2S
MW 342.85
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.38

Activity Summary

Kd 4 meas. best 8.3
Ki 4 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.55 8.135 2.8 4
5-hydroxytryptamine receptor 6
CHEMBL3371
 Kd 8.3 8.025 5.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 49.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 53.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 59.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 92.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 107.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 126.0 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 2.8 nM 8.55 Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor ... 21866910
5-hydroxytryptamine receptor 6 Kd = 5.012 nM 8.3 Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequosc... 21866910
5-hydroxytryptamine receptor 6 Kd = 5.012 nM 8.3 Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells a... 26876931
5-hydroxytryptamine receptor 6 Ki = 7.9 nM 8.1 Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor ... 21866910
5-hydroxytryptamine receptor 6 Ki = 7.9 nM 8.1 Displacement of [3H]-N-Methyl-Lysergic acid diethylamide from human 5-HT6 recept... 26876931
5-hydroxytryptamine receptor 6 Kd = 10.0 nM 8.0 Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequosc... 21866910
5-hydroxytryptamine receptor 6 Ki = 16.4 nM 7.79 Displacement of [3H]-methyllysergic acid diethylamide from human 5-HT6 receptor ... 21866910
5-hydroxytryptamine receptor 6 Kd = 31.62 nM 7.5 Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequosc... 21866910

Literature References

PubMed DOI Target Context # Activities
21866910 10.1021/jm200466r 5-hydroxytryptamine receptor 6 6
21866910 10.1021/jm200466r Hepatocyte 6
21866910 10.1021/jm200466r LLC-PK1 2
26876931 10.1016/j.bmcl.2016.02.001 LLC-PK1 2
26876931 10.1016/j.bmcl.2016.02.001 5-hydroxytryptamine receptor 6 2
26876931 10.1016/j.bmcl.2016.02.001 Hepatocyte 2
21866910 10.1021/jm200466r Voltage-gated inwardly rectifying potassium channel KCNH2 1
21866910 10.1021/jm200466r 5-hydroxytryptamine receptor 1A 1
21866910 10.1021/jm200466r 5-hydroxytryptamine receptor 1D 1
21866910 10.1021/jm200466r 5-hydroxytryptamine receptor 2A 1
21866910 10.1021/jm200466r 5-hydroxytryptamine receptor 2C 1
21866910 10.1021/jm200466r 5-hydroxytryptamine receptor 7 1
21866910 10.1021/jm200466r D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine