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Compound Detail

CHEMBL161780

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](CNCc4ccccc4)C3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161780
Phase Preclinical
Structure Type MOL
InChI Key MGCUTECDFDAQCK-NRFANRHFSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
2.87
ALogP
4
HBA
3
HBD
77.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N4O2S
MW 440.61
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

IC50 6 meas. best 8.96
EC50 1 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 8.96 8.96 1.1 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 8.46 8.46 3.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.39 7.39 41.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.21 7.21 62.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 1.1 nM 8.96 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... 10052975
5-hydroxytryptamine receptor 1D IC50 = 1.1 nM 8.96 Affinity of compound towards 5-hydroxytryptamine 1D receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 1D EC50 = 3.5 nM 8.46 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052975
5-hydroxytryptamine receptor 1A IC50 = 41.0 nM 7.39 Affinity of compound towards 5-hydroxytryptamine 1A receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 1B IC50 = 62.0 nM 7.21 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... 10052975
5-hydroxytryptamine receptor 1B IC50 = 62.0 nM 7.21 Affinity of compound towards 5-hydroxytryptamine 1B receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 2A IC50 = 5800.0 nM 5.24 Affinity of compound towards human 5-hydroxytryptamine 2A receptor was evaluated... 10052975

Literature References

PubMed DOI Target Context # Activities
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1D 3
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1B 2
10052975 10.1021/jm9805687 Serotonin 1 receptors; 5-HT1B & 5-HT1D 2
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1A 1
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine