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Compound Detail

CHEMBL4098803

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COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098803
Phase Preclinical
Structure Type MOL
InChI Key VIESVSSRMWPJQT-UHFFFAOYSA-N
6
Targets
19
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
3.32
ALogP
6
HBA
0
HBD
42.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O2
MW 380.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.41

Activity Summary

EC50 11 meas. best 8.82
Ki 8 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.16 9.16 0.7 1
D(2) dopamine receptor
CHEMBL217
 Ki 9.13 8.935 0.7 2
Unchecked
CHEMBL612545
 Ki 8.89 8.685 1.3 2
D(2) dopamine receptor
CHEMBL217
 EC50 8.82 8.3267 1.5 9
D(3) dopamine receptor
CHEMBL234
 Ki 8.3 8.3 5.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.54 7.54 28.8 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.68 6.68 210.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.69 nM 9.16 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor Ki = 0.74 nM 9.13 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 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 = 1.5 nM 8.82 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor Ki = 1.8 nM 8.74 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(2) dopamine receptor EC50 = 1.9 nM 8.72 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 2.1 nM 8.68 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
Unchecked Ki = 3.3 nM 8.48 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(2) dopamine receptor EC50 = 4.1 nM 8.39 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 4.074 nM 8.39 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 4.4 nM 8.36 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 5.0 nM 8.3 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(3) dopamine receptor Ki = 5.0 nM 8.3 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 22.91 nM 7.64 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 23.0 nM 7.64 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(3) dopamine receptor EC50 = 29.0 nM 7.54 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 28.84 nM 7.54 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
5-hydroxytryptamine receptor 2A Ki = 210.0 nM 6.68 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 1100.0 nM 5.96 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