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Compound Detail

CHEMBL193337

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CCCN(CCC)[C@H]1CCn2nccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193337
Phase Preclinical
Structure Type MOL
InChI Key LVAZPFMWSRDRRK-LBPRGKRZSA-N
5
Targets
24
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
2.32
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.76
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 C13H23N3
MW 221.35
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.41

Activity Summary

Ki 23 meas. best 8.4
EC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.47 8.47 3.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.4 6.9909 4.0 11
D(2) dopamine receptor
CHEMBL217
 Ki 8.34 6.3529 4.6 7
D(4) dopamine receptor
CHEMBL219
 Ki 7.24 6.4767 58.0 3
Unchecked
CHEMBL612545
 Ki 5.29 5.29 5100.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 3.4 nM 8.47 Effective concentration against dopamine D3 receptor 16134944
D(3) dopamine receptor Ki = 4.0 nM 8.4 High binding affinity towards human dopamine receptor 3 expressed in Chinese ham... 16134944
D(2) dopamine receptor Ki = 4.6 nM 8.34 Displacement of [3H]7-OH-DPAT from human dopamine D2long receptor expressed in C... 21388142
D(3) dopamine receptor Ki = 8.4 nM 8.08 Ligand efficacy towards dopamine D3 receptor 16134944
D(3) dopamine receptor Ki = 14.0 nM 7.85 Displacement of [3H]7-OH-DPAT from human dopamine D3 receptor expressed in CHO c... 21388142
D(3) dopamine receptor Ki = 31.0 nM 7.51 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 21388142
D(3) dopamine receptor Ki = 45.0 nM 7.35 Displacement of [3H]spiperone from human dopamine D3 receptor S5.46A mutant expr... 21388142
D(4) dopamine receptor Ki = 58.0 nM 7.24 High binding affinity towards human dopamine receptor 4.4 expressed in Chinese h... 16134944
D(3) dopamine receptor Ki = 110.0 nM 6.96 Low binding affinity towards human dopamine receptor 3 expressed in Chinese hams... 16134944
D(3) dopamine receptor Ki = 150.0 nM 6.82 Displacement of [3H]spiperone from wild type human dopamine D3 receptor expresse... 21388142
D(2) dopamine receptor Ki = 180.0 nM 6.75 High binding affinity towards human dopamine receptor 2 (long) expressed in Chin... 16134944
D(2) dopamine receptor Ki = 250.0 nM 6.6 High binding affinity towards human dopamine receptor 2 (short) expressed in Chi... 16134944
D(2) dopamine receptor Ki = 270.0 nM 6.57 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 21388142
D(4) dopamine receptor Ki = 380.0 nM 6.42 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 21388142
D(2) dopamine receptor Ki = 410.0 nM 6.39 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 21388142
D(3) dopamine receptor Ki = 420.0 nM 6.38 Displacement of [3H]spiperone from human dopamine D3 receptor V2.61F mutant expr... 21388142
D(3) dopamine receptor Ki = 420.0 nM 6.38 Displacement of [3H]spiperone from human dopamine D3 receptor S6.55A mutant expr... 21388142
D(3) dopamine receptor Ki = 840.0 nM 6.08 Displacement of [3H]spiperone from human dopamine D3 receptor S5.42A mutant expr... 21388142
D(4) dopamine receptor Ki = 1700.0 nM 5.77 Low binding affinity towards human dopamine receptor 4.4 expressed in Chinese ha... 16134944
Unchecked Ki = 5100.0 nM 5.29 Displacement of [3H]prazosin from adrenergic alpha1 receptor in porcine cerebral... 21388142

Literature References

PubMed DOI Target Context # Activities
21388142 10.1021/jm101639t D(3) dopamine receptor 8
21388142 10.1021/jm101639t Unchecked 6
16134944 10.1021/jm0503805 D(3) dopamine receptor 5
21388142 10.1021/jm101639t D(2) dopamine receptor 5
16134944 10.1021/jm0503805 D(2) dopamine receptor 4
16134944 10.1021/jm0503805 D(4) dopamine receptor 2
16134944 10.1021/jm0503805 D(1A) dopamine receptor 1
21388142 10.1021/jm101639t D(1A) dopamine receptor 1
21388142 10.1021/jm101639t D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine