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Compound Detail

CHEMBL143767

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

Basic Information

ChEMBL ID CHEMBL143767
Phase Preclinical
Structure Type MOL
InChI Key HWRKZNBGZMBBTP-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
2.50
ALogP
4
HBA
1
HBD
62.4
PSA (Ų)
0.67
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 C13H15F3N2O3S
MW 336.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.50

Activity Summary

Ki 6 meas. best 8.49
IC50 2 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.49 8.005 3.2 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 8.08 8.08 8.4 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.55 7.525 28.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.4 7.4 40.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.01 7.01 98.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.27 6.27 538.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 3.2 nM 8.49 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1D IC50 = 8.4 nM 8.08 Compound was tested for binding affinity against human 5-hydroxytryptamine 1D re... 8941384
5-hydroxytryptamine receptor 1B Ki = 28.0 nM 7.55 Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D ... 8941384
5-hydroxytryptamine receptor 1D Ki = 30.0 nM 7.52 Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D ... 8941384
5-hydroxytryptamine receptor 1B Ki = 32.0 nM 7.5 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1A Ki = 40.0 nM 7.4 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1B IC50 = 98.0 nM 7.01 Compound was tested for binding affinity against human 5-hydroxytryptamine 1D re... 8941384
D(2) dopamine receptor Ki = 538.0 nM 6.27 Binding affinity for rat dopamine D2 receptor expressed in CHO-K1 cells 8941384

Literature References

PubMed DOI Target Context # Activities
8941384 10.1021/jm9604890 Cavia porcellus 12
8941384 10.1021/jm9604890 Rattus norvegicus 8
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