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Compound Detail

CHEMBL433461

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

Basic Information

ChEMBL ID CHEMBL433461
Phase Preclinical
Structure Type MOL
InChI Key JELFWSXQTXRMAJ-UHFFFAOYSA-N
2
Targets
14
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
0.94
ALogP
7
HBA
4
HBD
122.0
PSA (Ų)
0.61
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 C12H16N6O2S
MW 308.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.22

Activity Summary

Ki 12 meas. best 7.35
IC50 1 meas. best 7.58
Kd 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 7.58 7.58 26.3 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.35 7.285 44.7 12
Unchecked
CHEMBL612545
 Kd 6.75 6.75 177.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 IC50 = 26.3 nM 7.58 Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radio... 14584934
5-hydroxytryptamine receptor 6 Ki = 44.7 nM 7.35 Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed ... 15771424
5-hydroxytryptamine receptor 6 Ki = 47.0 nM 7.33 Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells by li... 19159187
5-hydroxytryptamine receptor 6 Ki = 50.12 nM 7.3 Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cel... 9925723
5-hydroxytryptamine receptor 6 Ki = 50.0 nM 7.3 Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in H... 10937732
5-hydroxytryptamine receptor 6 Ki = 50.12 nM 7.3 Binding affinity for human 5-hydroxytryptamine 6 receptor 15974573
5-hydroxytryptamine receptor 6 Ki = 50.12 nM 7.3 Binding affinity to 5HT6 receptor 21190848
5-hydroxytryptamine receptor 6 Ki = 55.0 nM 7.26 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12825922
5-hydroxytryptamine receptor 6 Ki = 55.0 nM 7.26 Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cell... 18053713
5-hydroxytryptamine receptor 6 Ki = 55.0 nM 7.26 Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells 19433358
5-hydroxytryptamine receptor 6 Ki = 55.0 nM 7.26 Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells 24850589
5-hydroxytryptamine receptor 6 Ki = 54.95 nM 7.26 Binding affinity to human 5HT6R 28441580
5-hydroxytryptamine receptor 6 Ki = 58.0 nM 7.24 Binding affinity to 5-HT6 receptor (unknown origin) -
Unchecked Kd = 177.83 nM 6.75 Antagonistic activity of compound in 5-HT induced cAMP accumulation 12825922

Literature References

PubMed DOI Target Context # Activities
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
14584934 10.1021/jm034142q 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
19159187 10.1021/jm8009469 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
- 10.1007/s00044-004-0121-8 5-hydroxytryptamine receptor 6 1
24850589 10.1021/jm5003952 5-hydroxytryptamine receptor 6 1
28441580 10.1016/j.ejmech.2017.04.033 5-hydroxytryptamine receptor 6 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1

Data from ChEMBL 36 via Core Engine