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Compound Detail

CHEMBL197159

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

Basic Information

ChEMBL ID CHEMBL197159
Phase Preclinical
Structure Type MOL
InChI Key LVAZPFMWSRDRRK-GFCCVEGCSA-N
5
Targets
10
Activities
1
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 10 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 5.68 5.54 2100.0 3
Unchecked
CHEMBL612545
 Ki 5.54 5.54 2900.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 4.89 4.83 13000.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 4.28 4.26 53000.0 3
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 2100.0 nM 5.68 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 21388142
D(3) dopamine receptor Ki = 2700.0 nM 5.57 Binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ... 16134944
Unchecked Ki = 2900.0 nM 5.54 Displacement of [3H]prazosin from adrenergic alpha1 receptor in porcine cerebral... 21388142
D(3) dopamine receptor Ki = 4300.0 nM 5.37 Displacement of [3H]7-OH-DPAT from human dopamine D3 receptor expressed in CHO c... 21388142
D(4) dopamine receptor Ki = 13000.0 nM 4.89 Binding affinity towards human dopamine receptor 4.4 expressed in Chinese hamste... 16134944
D(4) dopamine receptor Ki = 17000.0 nM 4.77 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 21388142
D(2) dopamine receptor Ki = 53000.0 nM 4.28 Displacement of [3H]spiperone from human dopamine D2short receptor expressed in ... 21388142
D(2) dopamine receptor Ki = 55000.0 nM 4.26 Displacement of [3H]spiperone from human dopamine D2long receptor expressed in C... 21388142
D(2) dopamine receptor Ki = 57000.0 nM 4.24 Displacement of [3H]7-OH-DPAT from human dopamine D2long receptor expressed in C... 21388142
D(1A) dopamine receptor Ki = 68000.0 nM 4.17 Displacement of [3H]SCH23390 from dopamine D1 receptor in porcine cerebral corte... 21388142

Literature References

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

Data from ChEMBL 36 via Core Engine