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Compound Detail

CHEMBL143512

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NCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143512
Phase Preclinical
Structure Type MOL
InChI Key GUJBOPKUKWHUKV-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
1.90
ALogP
4
HBA
2
HBD
85.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11F3N2O3S
MW 308.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.28

Activity Summary

Ki 6 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.55 8.135 2.8 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.85 7.8 14.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.75 7.75 18.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.18 6.18 658.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 2.8 nM 8.55 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1B Ki = 14.0 nM 7.85 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1A Ki = 18.0 nM 7.75 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1B Ki = 18.0 nM 7.75 Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D ... 8941384
5-hydroxytryptamine receptor 1D Ki = 19.0 nM 7.72 Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D ... 8941384
D(2) dopamine receptor Ki = 658.0 nM 6.18 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 3
8941384 10.1021/jm9604890 5-hydroxytryptamine receptor 1B 2
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