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Compound Detail

CHEMBL28437

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CCCN(CCC)C1CCc2cccc(OS(=O)(=O)C(F)(F)F)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28437
Phase Preclinical
Structure Type MOL
InChI Key YEEMKPJFAQAHOW-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.89
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.53
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 C17H24F3NO3S
MW 379.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.60

Activity Summary

Ki 7 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL3737
 Ki 9.1 9.1 0.8 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.02 8.02 9.6 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.92 7.41 12.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.21 7.21 62.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.56 6.56 273.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.17 6.17 670.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 57.0 mL.min-1.kg-1 Rattus norvegicus
F 11.2 % Rattus norvegicus
T1/2 1.5 hr -
T1/2 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.8 nM 9.1 In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-... 7731017
5-hydroxytryptamine receptor 1A Ki = 9.6 nM 8.02 Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brai... 8230131
5-hydroxytryptamine receptor 1D Ki = 12.0 nM 7.92 In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using... 7731017
D(2) dopamine receptor Ki = 62.0 nM 7.21 In vitro binding affinity towards Dopamine receptor D2 by using [3H]U-86170 as r... 7731017
5-hydroxytryptamine receptor 1D Ki = 127.0 nM 6.9 In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using... 7731017
D(3) dopamine receptor Ki = 273.0 nM 6.56 In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as... 7731017
D(2) dopamine receptor Ki = 670.0 nM 6.17 Binding affinity against dopamine receptor D2 in rat brain tissue using [3H]spip... 8230131

Literature References

PubMed DOI Target Context # Activities
7731017 10.1021/jm00008a010 Rattus norvegicus 8
8230131 10.1021/jm00074a022 Unchecked 7
8230131 10.1021/jm00074a022 Dopamine receptor 6
8230131 10.1021/jm00074a022 Rattus norvegicus 2
7731017 10.1021/jm00008a010 D(2) dopamine receptor 2
7731017 10.1021/jm00008a010 5-hydroxytryptamine receptor 1D 2
8230131 10.1021/jm00074a022 D(2) dopamine receptor 1
8230131 10.1021/jm00074a022 5-hydroxytryptamine receptor 1A 1
8230131 10.1021/jm00074a022 ADMET 1
7506312 10.1021/jm00078a012 5-hydroxytryptamine receptor 1A 1
7731017 10.1021/jm00008a010 D(3) dopamine receptor 1
7731017 10.1021/jm00008a010 5-hydroxytryptamine receptor 1A 1
7731017 10.1021/jm00008a010 ADMET 1

Data from ChEMBL 36 via Core Engine