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Compound Detail

CHEMBL107492

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CCCN1CCCC(c2cccc(C#N)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107492
Phase Preclinical
Structure Type MOL
InChI Key GQRIAOUUYRIMLH-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
3.15
ALogP
2
HBA
0
HBD
27.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N2
MW 228.34
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.56

Activity Summary

Ki 9 meas. best 6.92
IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL3998
 Ki 6.92 6.2433 119.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 6.6 6.6 249.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.4 5.6375 396.0 4
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 6.28 5.97 520.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 28.0 - Rattus norvegicus
AUC 74.0 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 119.0 nM 6.92 Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]U-86170 8230107
D(3) dopamine receptor Ki = 249.0 nM 6.6 Binding towards Dopamine receptor D3 expressed in CHO-K1 cells using [3H]spipero... 8230107
D(3) dopamine receptor Ki = 249.0 nM 6.6 Compound was measured for its ability to compete with [3H]spiperone binding to t... 14521403
D(2) dopamine receptor Ki = 396.0 nM 6.4 Evaluated for binding towards Dopamine receptor D2 using [3H]N-0437 as radioliga... 8230107
Sigma non-opioid intracellular receptor 1 IC50 = 520.0 nM 6.28 Binding affinity for sigma receptor using 2 nM of [3H]DTG as radioligand, in mem... 8230107
D(2) dopamine receptor Ki = 889.0 nM 6.05 Evaluated for binding towards Dopamine receptor D2 using [3H]-spiperone as radio... 8230107
D(2) dopamine receptor Ki = 1140.0 nM 5.94 Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membr... 8230107
D(2) dopamine receptor Ki = 1724.0 nM 5.76 Binding towards Dopamine receptor D2 expressed in CHO-K1 cells using [3H]U-86170 8230107
Sigma non-opioid intracellular receptor 1 IC50 = 2200.0 nM 5.66 Binding effinity for sigma receptor using 2 nM of [3H]DTG as radioligand, in mem... 8230107
D(2) dopamine receptor Ki = 4900.0 nM 5.31 Evaluated for binding towards Dopamine receptor D2 using [3H]N-0437 as radioliga... 8230107
D(2) dopamine receptor Ki = 12600.0 nM 4.9 Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membr... 8230107

Literature References

PubMed DOI Target Context # Activities
8230107 10.1021/jm00073a021 Rattus norvegicus 37
8230107 10.1021/jm00073a021 D(2) dopamine receptor 8
8230107 10.1021/jm00073a021 D(3) dopamine receptor 2
8230107 10.1021/jm00073a021 D(4) dopamine receptor 2
8230107 10.1021/jm00073a021 Sigma non-opioid intracellular receptor 1 2
14521403 10.1021/jm030085p D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine