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Compound Detail

CHEMBL4067439

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

Basic Information

ChEMBL ID CHEMBL4067439
Phase Preclinical
Structure Type MOL
InChI Key ZYJQELHTQSMKFH-UHFFFAOYSA-N
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.14
ALogP
7
HBA
0
HBD
59.3
PSA (Ų)
0.40
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 C23H28N4O3
MW 408.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.26

Activity Summary

EC50 11 meas. best 8.59
Ki 8 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.23 9.06 0.6 2
D(2) dopamine receptor
CHEMBL217
 EC50 8.59 7.9733 2.6 9
D(4) dopamine receptor
CHEMBL219
 Ki 8.37 8.37 4.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.11 8.11 7.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.77 7.77 17.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.73 7.725 18.6 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.85 5.85 1400.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.59 nM 9.23 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
Unchecked Ki = 1.3 nM 8.89 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(2) dopamine receptor EC50 = 2.6 nM 8.59 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 2.6 nM 8.59 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 4.2 nM 8.38 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(4) dopamine receptor Ki = 4.3 nM 8.37 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 5.9 nM 8.23 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 5.888 nM 8.23 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 7.7 nM 8.11 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor Ki = 7.8 nM 8.11 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(2) dopamine receptor Ki = 7.7 nM 8.11 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor EC50 = 10.1 nM 8.0 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(3) dopamine receptor Ki = 17.0 nM 7.77 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(3) dopamine receptor EC50 = 18.62 nM 7.73 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 19.0 nM 7.72 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(2) dopamine receptor EC50 = 150.0 nM 6.82 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 154.88 nM 6.81 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(1A) dopamine receptor Ki = 1400.0 nM 5.85 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
5-hydroxytryptamine receptor 2A Ki = 1500.0 nM 5.82 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 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