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Compound Detail

CHEMBL4090208

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CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090208
Phase Preclinical
Structure Type MOL
InChI Key IYWXUSILGIBAQW-NRFANRHFSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
4.28
ALogP
6
HBA
1
HBD
67.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O3
MW 421.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.68

Activity Summary

EC50 8 meas. best 9.96
Ki 8 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.96 8.995 0.1 8
D(2) dopamine receptor
CHEMBL217
 Ki 9.05 8.845 0.9 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.96 8.96 1.1 1
Unchecked
CHEMBL612545
 Ki 8.8 7.81 1.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.66 8.66 2.2 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.89 5.89 1300.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.11 nM 9.96 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.11 nM 9.96 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.39 nM 9.41 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.71 nM 9.15 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.74 nM 9.13 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor Ki = 0.9 nM 9.05 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(3) dopamine receptor Ki = 1.1 nM 8.96 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
Unchecked Ki = 1.6 nM 8.8 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(4) dopamine receptor Ki = 2.2 nM 8.66 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(2) dopamine receptor EC50 = 2.9 nM 8.54 Agonist activity at ARMS2-PK2 tagged D2S receptor (unknown origin) expressed in ... 28248104
D(2) dopamine receptor EC50 = 12.4 nM 7.91 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 12.5 nM 7.9 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
Unchecked Ki = 150.0 nM 6.82 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(1A) dopamine receptor Ki = 1300.0 nM 5.89 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
5-hydroxytryptamine receptor 2A Ki = 2200.0 nM 5.66 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 19
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(3) 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