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Compound Detail

CHEMBL158941

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CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL158941
Phase Preclinical
Structure Type MOL
InChI Key GICSJGBGXBQUQQ-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

693.0
MW (Da)
4.78
ALogP
6
HBA
2
HBD
112.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H48N6O4S2
MW 692.95
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -0.51

Activity Summary

Ki 6 meas. best 9.19
EC50 1 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1B
CHEMBL1898
 EC50 9.24 9.24 0.6 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 9.19 9.19 0.6 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.05 9.05 0.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.75 7.75 17.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1B EC50 = 0.58 nM 9.24 Effective concentration determined by measuring inhibition of forskolin-stimulat... 9871581
5-hydroxytryptamine receptor 1B Ki = 0.64 nM 9.19 In vitro binding affinity was determined towards cloned human 5-hydroxytryptamin... 9871581
5-hydroxytryptamine receptor 1B Ki = 0.64 nM 9.19 Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1B receptor express... 18507369
5-hydroxytryptamine receptor 1D Ki = 0.89 nM 9.05 In vitro binding affinity was determined towards cloned human 5-hydroxytryptamin... 9871581
5-hydroxytryptamine receptor 1D Ki = 0.89 nM 9.05 Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor express... 18507369
5-hydroxytryptamine receptor 1A Ki = 17.7 nM 7.75 In vitro binding affinity was determined towards cloned human 5-hydroxytryptamin... 9871581
5-hydroxytryptamine receptor 1A Ki = 17.7 nM 7.75 Binding affinity to 5HT1A receptor 18507369

Literature References

PubMed DOI Target Context # Activities
9871581 10.1016/s0960-894x(98)00090-0 5-hydroxytryptamine receptor 1B 4
9871581 10.1016/s0960-894x(98)00090-0 5-hydroxytryptamine receptor 1A 1
9871581 10.1016/s0960-894x(98)00090-0 5-hydroxytryptamine receptor 1D 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1D 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1A 1
18507369 10.1021/jm7011722 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine