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Compound Detail

CHEMBL90359

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CCCN1CCC[C@@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90359
Phase Preclinical
Structure Type MOL
InChI Key VUEGBGWRCATKQZ-CYBMUJFWSA-N
7
Targets
11
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.50
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.60
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 C15H20F3NO3S
MW 351.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.02

Activity Summary

Ki 10 meas. best 7.4
IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 7.5 7.5 32.0 1
Dopamine receptor
CHEMBL2096905
 Ki 7.4 7.4 40.0 1
D(2) dopamine receptor
CHEMBL3998
 Ki 7.4 7.075 40.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.32 7.32 48.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.17 7.17 68.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.87 6.55 135.0 3
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.82 5.82 1530.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 75.0 - Rattus norvegicus
T1/2 3.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 32.0 nM 7.5 Binding effinity for sigma receptor using 2 nM of [3H]DTG as radioligand, in mem... 8230107
Dopamine receptor Ki = 40.0 nM 7.4 Tested for in vitro binding affinity against cloned mammalian dopamine autorecep... 8064801
D(2) dopamine receptor Ki = 40.0 nM 7.4 Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]U-86170 8230107
D(2) dopamine receptor Ki = 48.0 nM 7.32 Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells... 8064801
D(3) dopamine receptor Ki = 68.0 nM 7.17 Tested for in vitro binding affinity against cloned mammalian dopamine autorecep... 8064801
D(3) dopamine receptor Ki = 68.0 nM 7.17 Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spipero... 8230107
D(2) dopamine receptor Ki = 135.0 nM 6.87 Evaluated for binding towards Dopamine receptor D2 using [3H]N-0437 as radioliga... 8230107
D(2) dopamine receptor Ki = 180.0 nM 6.75 Evaluated for binding towards Dopamine receptor D2 using [3H]-spiperone as radio... 8230107
D(2) dopamine receptor Ki = 408.0 nM 6.39 Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors usi... 8064801
D(2) dopamine receptor Ki = 410.0 nM 6.39 Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membr... 8230107
5-hydroxytryptamine receptor 1A Ki = 1530.0 nM 5.82 Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT ... 8064801

Literature References

PubMed DOI Target Context # Activities
8230107 10.1021/jm00073a021 Rattus norvegicus 18
8064801 10.1021/jm00043a013 Rattus norvegicus 8
8230107 10.1021/jm00073a021 D(2) dopamine receptor 4
8064801 10.1021/jm00043a013 D(2) dopamine receptor 2
8064801 10.1021/jm00043a013 Dopamine receptor 2
8064801 10.1021/jm00043a013 D(3) dopamine receptor 1
8064801 10.1021/jm00043a013 5-hydroxytryptamine receptor 1A 1
8230107 10.1021/jm00073a021 D(3) dopamine receptor 1
8230107 10.1021/jm00073a021 D(4) dopamine receptor 1
8230107 10.1021/jm00073a021 Sigma non-opioid intracellular receptor 1 1
8230107 10.1021/jm00073a021 ADMET 1

Data from ChEMBL 36 via Core Engine