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Compound Detail

CHEMBL4098236

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COc1ccccc1N1CCN(CCCCOc2ccn3ncc(C=O)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098236
Phase Preclinical
Structure Type MOL
InChI Key NXGXODYDGLKSAM-UHFFFAOYSA-N
6
Targets
14
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 -1.34

Activity Summary

Ki 8 meas. best 8.96
EC50 6 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.96 8.96 1.1 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.74 8.69 1.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.15 8.15 7.1 1
D(3) dopamine receptor
CHEMBL234
 EC50 8.11 8.11 7.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.92 7.92 12.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.8 7.7825 15.8 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.46 6.46 350.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.1 nM 8.96 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
Unchecked Ki = 1.1 nM 8.96 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 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 Ki = 2.3 nM 8.64 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(4) dopamine receptor Ki = 7.1 nM 8.15 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(3) dopamine receptor EC50 = 7.7 nM 8.11 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 7.762 nM 8.11 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 15.85 nM 7.8 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 16.0 nM 7.8 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 17.0 nM 7.77 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 17.38 nM 7.76 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
5-hydroxytryptamine receptor 2A Ki = 350.0 nM 6.46 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 430.0 nM 6.37 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 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