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Compound Detail

CHEMBL143510

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CCN(CC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143510
Phase Preclinical
Structure Type MOL
InChI Key RIQXJVJIJZOICG-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.28
ALogP
4
HBA
1
HBD
62.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19F3N2O3S
MW 364.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.77

Activity Summary

Ki 6 meas. best 7.92
IC50 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.92 7.73 12.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 7.68 7.68 21.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.57 7.57 27.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.43 7.1 37.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 6.28 6.28 530.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.2 6.2 637.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 12.0 nM 7.92 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1D IC50 = 21.0 nM 7.68 Compound was tested for binding affinity against human 5-hydroxytryptamine 1D re... 8941384
5-hydroxytryptamine receptor 1A Ki = 27.0 nM 7.57 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1D Ki = 29.0 nM 7.54 Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D ... 8941384
5-hydroxytryptamine receptor 1B Ki = 37.0 nM 7.43 Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D ... 8941384
5-hydroxytryptamine receptor 1B Ki = 171.0 nM 6.77 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1B IC50 = 530.0 nM 6.28 Compound was tested for binding affinity against human 5-hydroxytryptamine 1D re... 8941384
D(2) dopamine receptor Ki = 637.0 nM 6.2 Binding affinity for rat dopamine D2 receptor expressed in CHO-K1 cells 8941384

Literature References

PubMed DOI Target Context # Activities
8941384 10.1021/jm9604890 5-hydroxytryptamine receptor 1D 4
8941384 10.1021/jm9604890 5-hydroxytryptamine receptor 1B 3
8941384 10.1021/jm9604890 5-hydroxytryptamine receptor 1A 1
8941384 10.1021/jm9604890 D(2) dopamine receptor 1
8941384 10.1021/jm9604890 No relevant target 1

Data from ChEMBL 36 via Core Engine