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Compound Detail

CHEMBL4071868

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CCCN(CCCCOc1ccc2c(/C=N/O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071868
Phase Preclinical
Structure Type MOL
InChI Key HBUKKEFQANLSNF-XLKFHUSGSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
4.28
ALogP
7
HBA
2
HBD
82.6
PSA (Ų)
0.21
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 C25H32N4O3
MW 436.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.75

Activity Summary

EC50 8 meas. best 9.8
Ki 8 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.8 8.975 0.2 8
D(3) dopamine receptor
CHEMBL234
 Ki 9.39 9.39 0.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 9.08 8.84 0.8 2
Unchecked
CHEMBL612545
 Ki 8.3 7.705 5.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.19 8.19 6.5 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.22 6.22 600.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.16 nM 9.8 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.19 nM 9.72 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(3) dopamine receptor Ki = 0.41 nM 9.39 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 0.6 nM 9.22 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor Ki = 0.84 nM 9.08 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor EC50 = 0.94 nM 9.03 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 1.5 nM 8.82 Agonist activity at ARMS2-PK2 tagged D2S receptor (unknown origin) expressed in ... 28248104
D(2) dopamine receptor Ki = 2.5 nM 8.6 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
Unchecked Ki = 5.0 nM 8.3 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(4) dopamine receptor Ki = 6.5 nM 8.19 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 12.1 nM 7.92 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 13.1 nM 7.88 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
Unchecked Ki = 77.0 nM 7.11 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
D(1A) dopamine receptor Ki = 600.0 nM 6.22 Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293... 28248104
5-hydroxytryptamine receptor 2A Ki = 880.0 nM 6.06 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