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Compound Detail

CHEMBL4069145

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COc1ccccc1N1CCN(CCCCOc2ccc3c(/C=N/O)cnn3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069145
Phase Preclinical
Structure Type MOL
InChI Key CAAIZYOGVIMUEU-KOEQRZSOSA-N
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
3.13
ALogP
8
HBA
1
HBD
74.8
PSA (Ų)
0.25
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 C23H29N5O3
MW 423.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.36

Activity Summary

EC50 11 meas. best 9.49
Ki 8 meas. best 10.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.06 9.49 0.1 2
D(3) dopamine receptor
CHEMBL234
 EC50 9.49 9.49 0.3 2
D(2) dopamine receptor
CHEMBL217
 EC50 9.36 8.5256 0.4 9
D(2) dopamine receptor
CHEMBL217
 Ki 8.77 8.575 1.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.64 8.64 2.3 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.33 8.33 4.7 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.0 7.0 100.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.087 nM 10.06 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(3) dopamine receptor EC50 = 0.3236 nM 9.49 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 0.32 nM 9.49 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(2) dopamine receptor EC50 = 0.4365 nM 9.36 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 0.44 nM 9.36 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
Unchecked Ki = 1.2 nM 8.92 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(2) dopamine receptor Ki = 1.7 nM 8.77 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 2.9 nM 8.54 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 2.9 nM 8.54 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 2.884 nM 8.54 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor Ki = 4.2 nM 8.38 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(2) dopamine receptor EC50 = 4.3 nM 8.37 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(4) dopamine receptor Ki = 4.7 nM 8.33 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 6.8 nM 8.17 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 10.7 nM 7.97 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 13.1 nM 7.88 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
5-hydroxytryptamine receptor 2A Ki = 100.0 nM 7.0 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 1000.0 nM 6.0 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104

Literature References

PubMed DOI Target Context # Activities
28248104 10.1021/acs.jmedchem.6b01857 D(2) dopamine receptor 27
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