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Compound Detail

CHEMBL46071

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CNc1cc(NS(=O)(=O)c2ccc(N)cc2)cc(NC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46071
Phase Preclinical
Structure Type MOL
InChI Key PTFNKZLSFWJYFJ-UHFFFAOYSA-N

Known Names

Ro-63-0563
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
1
Known Names

Molecular Properties

307.4
MW (Da)
1.55
ALogP
6
HBA
4
HBD
109.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N5O2S
MW 307.38
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.22

Activity Summary

Ki 11 meas. best 7.92
Kd 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.92 7.7373 12.0 11
Unchecked
CHEMBL612545
 Kd 7.1 7.1 79.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12825922
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells 19433358
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells ... 24878269
5-hydroxytryptamine receptor 6 Ki = 12.0 nM 7.92 Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells 24850589
5-hydroxytryptamine receptor 6 Ki = 12.3 nM 7.91 Displacement of [3H]LSD from human 5-HT6 receptor expressed in human HeLa cells ... 24878269
5-hydroxytryptamine receptor 6 Ki = 12.59 nM 7.9 Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cel... 9925723
5-hydroxytryptamine receptor 6 Ki = 12.6 nM 7.9 Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in H... 10937732
5-hydroxytryptamine receptor 6 Ki = 14.8 nM 7.83 Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed ... 15771424
5-hydroxytryptamine receptor 6 Ki = 15.85 nM 7.8 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
5-hydroxytryptamine receptor 6 Ki = 15.85 nM 7.8 Binding affinity to 5HT6 receptor 21190848
Unchecked Kd = 79.43 nM 7.1 Antagonistic activity of compound in 5-HT induced cAMP accumulation 12825922
5-hydroxytryptamine receptor 6 Ki = 512.0 nM 6.29 Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cell... 18053713

Literature References

PubMed DOI Target Context # Activities
24878269 10.1021/jm5003759 5-hydroxytryptamine receptor 6 2
9925723 10.1021/jm980532e 5-hydroxytryptamine receptor 6 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 6 1
12825922 10.1021/jm030030n Unchecked 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 6 1
15771424 10.1021/jm049615n 5-hydroxytryptamine receptor 6 1
15974573 10.1021/jm050247c 5-hydroxytryptamine receptor 6 1
18053713 10.1016/j.bmcl.2007.11.045 5-hydroxytryptamine receptor 6 1
21190848 10.1016/j.bmcl.2010.12.007 5-hydroxytryptamine receptor 6 1
19433358 10.1016/j.bmcl.2009.04.108 5-hydroxytryptamine receptor 6 1
24850589 10.1021/jm5003952 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine