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Compound Detail

CHEMBL23038

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Nc1ccc(S(=O)(=O)c2cc(Br)nc(N3CCCC3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23038
Phase Preclinical
Structure Type MOL
InChI Key WDFMDNUTOSLOPW-UHFFFAOYSA-N
2
Targets
6
Activities
3
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
2.86
ALogP
5
HBA
1
HBD
76.3
PSA (Ų)
0.65
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 C15H16BrN3O2S
MW 382.28
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.43

Activity Summary

Ki 4 meas. best 9.0
IC50 1 meas. best 8.49
Kd 1 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.0 9.0 1.0 3
5-hydroxytryptamine receptor 6
CHEMBL3371
 Kd 8.5 8.5 3.2 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 IC50 8.49 8.49 3.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.84 5.84 1445.4 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
CL - mL.min-1.kg-1 Rattus norvegicus
F 46.0 % Rattus norvegicus
T1/2 3.7 hr Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 6 recept... 12646038
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cell... 18053713
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Antagonist activity at human recombinant 5HT6 receptor expressed in CHO cells 24850589
5-hydroxytryptamine receptor 6 Kd = 3.162 nM 8.5 Antagonism assessed in a functional cAMP binding assay using 5-CT to stimulate h... 12646038
5-hydroxytryptamine receptor 6 IC50 = 3.2 nM 8.49 Inhibition of human recombinant 5HT6 receptor expressed in CHO cells 24850589
5-hydroxytryptamine receptor 2A Ki = 1445.44 nM 5.84 Binding constant towards serotonin receptor subtype 5-hydroxytryptamine 2A recep... 12646038

Literature References

PubMed DOI Target Context # Activities
12646038 10.1021/jm021085c Rattus norvegicus 8
12646038 10.1021/jm021085c 5-hydroxytryptamine receptor 6 2
24850589 10.1021/jm5003952 5-hydroxytryptamine receptor 6 2
12646038 10.1021/jm021085c 5-hydroxytryptamine receptor 1D 1
12646038 10.1021/jm021085c 5-hydroxytryptamine receptor 2A 1
12646038 10.1021/jm021085c 5-hydroxytryptamine receptor 2C 1
12646038 10.1021/jm021085c 5-hydroxytryptamine receptor 7 1
12646038 10.1021/jm021085c No relevant target 1
12646038 10.1021/jm021085c ADMET 1
15745826 10.1016/j.bmcl.2005.01.031 5-hydroxytryptamine receptor 6 1
18053713 10.1016/j.bmcl.2007.11.045 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine