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Compound Detail

CHEMBL3786973

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CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786973
Phase Preclinical
Structure Type MOL
InChI Key FIGQVKAQXFFDHK-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
1.78
ALogP
4
HBA
2
HBD
100.2
PSA (Ų)
0.49
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 C16H23N5O2S
MW 349.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.53

Activity Summary

Kd 1 meas. best 8.4
Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Kd 8.4 8.4 4.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 8.0 8.0 10.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 26.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 3147.71 nM Rattus norvegicus
F 18.0 % Rattus norvegicus
Fu 34.0 ng/ml Rattus norvegicus
Fu 0.31 - Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Kd = 3.981 nM 8.4 Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells a... 26876931
5-hydroxytryptamine receptor 6 Ki = 10.0 nM 8.0 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 Rattus norvegicus 6
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
26876931 10.1016/j.bmcl.2016.02.001 Unchecked 2
26876931 10.1016/j.bmcl.2016.02.001 Molecular identity unknown 2
26876931 10.1016/j.bmcl.2016.02.001 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26876931 10.1016/j.bmcl.2016.02.001 Dopamine receptor 1
26876931 10.1016/j.bmcl.2016.02.001 Cannabinoid receptor 1
26876931 10.1016/j.bmcl.2016.02.001 No relevant target 1
26876931 10.1016/j.bmcl.2016.02.001 ADMET 1
26876931 10.1016/j.bmcl.2016.02.001 Serotonin (5-HT) receptor 1

Data from ChEMBL 36 via Core Engine