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Compound Detail

CHEMBL4097330

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CCCN(CCCCOc1ccc2ccnn2c1)[C@H]1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097330
Phase Preclinical
Structure Type MOL
InChI Key JQXMVFBXXAKVDC-NRFANRHFSA-N
6
Targets
22
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.47
ALogP
5
HBA
1
HBD
50.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O2
MW 393.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.71

Activity Summary

EC50 14 meas. best 9.96
Ki 8 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.96 8.7008 0.1 12
D(3) dopamine receptor
CHEMBL234
 EC50 9.32 9.32 0.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.2 9.16 0.6 2
D(3) dopamine receptor
CHEMBL234
 Ki 9.15 9.15 0.7 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.82 8.82 1.5 1
Unchecked
CHEMBL612545
 Ki 8.28 7.36 5.3 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.7 5.7 2000.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.11 nM 9.96 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.13 nM 9.89 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.3 nM 9.52 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(3) dopamine receptor EC50 = 0.48 nM 9.32 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 0.4786 nM 9.32 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(2) dopamine receptor EC50 = 0.61 nM 9.21 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor Ki = 0.63 nM 9.2 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 0.71 nM 9.15 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor Ki = 0.75 nM 9.12 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor EC50 = 0.81 nM 9.09 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(4) dopamine receptor Ki = 1.5 nM 8.82 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 2.0 nM 8.7 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 2.042 nM 8.69 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 3.0 nM 8.52 Agonist activity at ARMS2-PK2 tagged D2S receptor (unknown origin) expressed in ... 28248104
Unchecked Ki = 5.3 nM 8.28 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(2) dopamine receptor EC50 = 13.7 nM 7.86 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 15.9 nM 7.8 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 25.7 nM 7.59 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 26.0 nM 7.58 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
Unchecked Ki = 360.0 nM 6.44 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104

Literature References

PubMed DOI Target Context # Activities
28248104 10.1021/acs.jmedchem.6b01857 D(2) dopamine receptor 25
28248104 10.1021/acs.jmedchem.6b01857 D(3) dopamine receptor 4
28248104 10.1021/acs.jmedchem.6b01857 Unchecked 2
28248104 10.1021/acs.jmedchem.6b01857 D(1A) dopamine receptor 1
28248104 10.1021/acs.jmedchem.6b01857 D(4) dopamine receptor 1
28248104 10.1021/acs.jmedchem.6b01857 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine