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Compound Detail

CHEMBL162762

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C#CC1=CCC(N(CCC)CCC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162762
Phase Preclinical
Structure Type MOL
InChI Key IOUKEEFTYOZOKJ-UHFFFAOYSA-N
5
Targets
34
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

205.3
MW (Da)
3.22
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.62
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 C14H23N
MW 205.34
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.46

Activity Summary

Ki 32 meas. best 8.28
EC50 2 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.36 8.235 4.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.28 6.6729 5.2 7
D(2) dopamine receptor
CHEMBL3998
 Ki 7.82 6.9625 15.0 4
D(4) dopamine receptor
CHEMBL219
 Ki 7.66 7.0675 22.0 4
D(2) dopamine receptor
CHEMBL217
 Ki 7.47 5.841 34.0 10
D(1A) dopamine receptor
CHEMBL2967
 Ki 6.12 5.445 750.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 4.4 nM 8.36 Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells by [3H]thym... 18834111
D(3) dopamine receptor Ki = 5.2 nM 8.28 Binding Affinity was tested on the high affinity site of Dopamine receptor D3 10691700
D(3) dopamine receptor EC50 = 7.7 nM 8.11 Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells assessed as... 18834111
D(2) dopamine receptor Ki = 15.0 nM 7.82 Binding Affinity was tested on high Affinity Site of Bovine dopamine receptor D2... 10691700
D(4) dopamine receptor Ki = 22.0 nM 7.66 Binding Affinity was tested on the high affinity site of Dopamine receptor D4.4 10691700
D(3) dopamine receptor Ki = 23.0 nM 7.64 Binding Affinity was tested on relative proportion of High Affinity Site of Dopa... 10691700
D(2) dopamine receptor Ki = 34.0 nM 7.47 Binding Affinity was tested on relative proportion of High Affinity Site of Dopa... 10691700
D(2) dopamine receptor Ki = 38.0 nM 7.42 Binding Affinity was tested on relative proportion of High Affinity Site of Dopa... 10691700
D(4) dopamine receptor Ki = 38.0 nM 7.42 Binding Affinity was tested on relative proportion of High Affinity Site of Dopa... 10691700
D(2) dopamine receptor Ki = 40.0 nM 7.4 Binding Affinity was tested on relative proportion of high Affinity Site of Bovi... 10691700
D(2) dopamine receptor Ki = 57.0 nM 7.24 Binding Affinity was tested on high Affinity Site of Bovine Dopamine D2 Receptor... 10691700
D(4) dopamine receptor Ki = 170.0 nM 6.77 Dissociation constant of compound on one-site model Dopamine receptor D4.4 10691700
D(3) dopamine receptor Ki = 190.0 nM 6.72 Displacement of [3H]spiperone from human wild type D3 receptor expressed in huma... 18834111
D(2) dopamine receptor Ki = 250.0 nM 6.6 Binding Affinity on High Affinity Site of Dopamine receptor D2S 10691700
D(2) dopamine receptor Ki = 270.0 nM 6.57 Binding affinity on High Affinity Site of Dopamine receptor D2L 10691700
D(3) dopamine receptor Ki = 350.0 nM 6.46 Dissociation constant of compound on one-site model Human Dopamine receptor D3 10691700
D(4) dopamine receptor Ki = 380.0 nM 6.42 Binding Affinity was tested on low Affinity Site of Dopamine receptor D4.4 10691700
D(3) dopamine receptor Ki = 590.0 nM 6.23 Binding Affinity was tested on low Affinity Site of Dopamine receptor D3 10691700
D(3) dopamine receptor Ki = 720.0 nM 6.14 Binding Affinity was determined in the presence of 100 micro M Gpp(NH)p for deco... 10691700
D(1A) dopamine receptor Ki = 750.0 nM 6.12 Dissociation constant of compound on one-site model Bovine dopamine receptor D2.... 10691700

Literature References

PubMed DOI Target Context # Activities
10691700 10.1021/jm991098z D(2) dopamine receptor 17
18834111 10.1021/jm800895v D(3) dopamine receptor 7
10691700 10.1021/jm991098z D(3) dopamine receptor 6
10691700 10.1021/jm991098z D(4) dopamine receptor 5
10691700 10.1021/jm991098z D(1A) dopamine receptor 3
18834111 10.1021/jm800895v Unchecked 2

Data from ChEMBL 36 via Core Engine