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Compound Detail

CHEMBL143967

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

Basic Information

ChEMBL ID CHEMBL143967
Phase Preclinical
Structure Type MOL
InChI Key WWJQYDAINIQCOK-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.06
ALogP
4
HBA
1
HBD
62.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23F3N2O3S
MW 392.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.77

Activity Summary

Ki 6 meas. best 7.64
IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.64 7.64 23.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.44 7.08 36.0 2
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.06 6.835 88.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 6.77 6.77 170.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.3 6.3 502.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 23.0 nM 7.64 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1D Ki = 36.0 nM 7.44 Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D ... 8941384
5-hydroxytryptamine receptor 1B Ki = 88.0 nM 7.06 Compound was tested for intrinsic efficacy against human 5-hydroxytryptamine 1D ... 8941384
5-hydroxytryptamine receptor 1D IC50 = 170.0 nM 6.77 Compound was tested for binding affinity against human 5-hydroxytryptamine 1D re... 8941384
5-hydroxytryptamine receptor 1D Ki = 190.0 nM 6.72 Compound was tested for binding affinity against cloned human 5-hydroxytryptamin... 8941384
5-hydroxytryptamine receptor 1B Ki = 246.0 nM 6.61 Compound was tested for binding affinity against cloned human 5-HT1D beta recept... 8941384
D(2) dopamine receptor Ki = 502.0 nM 6.3 Binding affinity for rat dopamine D2 receptor expressed in CHO-K1 cells 8941384
5-hydroxytryptamine receptor 1B IC50 = 660.0 nM 6.18 Compound was tested for binding affinity against human 5-hydroxytryptamine 1D re... 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