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Compound Detail

CHEMBL4105030

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COc1ccccc1N1CCN(CCCCOc2ccn3nc(/C=N/O)cc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4105030
Phase Preclinical
Structure Type MOL
InChI Key WUKHFCSRRUQMMT-HKOYGPOVSA-N
6
Targets
14
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 -1.32

Activity Summary

Ki 8 meas. best 9.39
EC50 6 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.39 8.765 0.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.72 8.6 1.9 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.49 8.49 3.2 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.11 8.11 7.8 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.16 7.16 69.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.03 7.03 94.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.4 6.1825 398.1 4
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.41 nM 9.39 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(2) dopamine receptor Ki = 1.9 nM 8.72 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 3.2 nM 8.49 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor Ki = 3.3 nM 8.48 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
Unchecked Ki = 7.2 nM 8.14 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(4) dopamine receptor Ki = 7.8 nM 8.11 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(3) dopamine receptor EC50 = 70.0 nM 7.16 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 69.18 nM 7.16 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
5-hydroxytryptamine receptor 2A Ki = 94.0 nM 7.03 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(2) dopamine receptor EC50 = 400.0 nM 6.4 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 398.11 nM 6.4 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(1A) dopamine receptor Ki = 440.0 nM 6.36 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
D(2) dopamine receptor EC50 = 1071.52 nM 5.97 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 1100.0 nM 5.96 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104

Literature References

PubMed DOI Target Context # Activities
28248104 10.1021/acs.jmedchem.6b01857 D(2) dopamine receptor 8
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