Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4078348

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCN(CCCCOc1ccn2nccc2c1)[C@H]1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078348
Phase Preclinical
Structure Type MOL
InChI Key IWAHIMCMPBOXKG-FQEVSTJZSA-N
6
Targets
22
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.47
ALogP
5
HBA
1
HBD
50.0
PSA (Ų)
0.55
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 C24H31N3O2
MW 393.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.85

Activity Summary

EC50 14 meas. best 9.92
Ki 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.92 8.625 0.1 12
D(3) dopamine receptor
CHEMBL234
 EC50 9.37 9.37 0.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.15 8.915 0.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 9.1 9.1 0.8 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.92 8.92 1.2 1
Unchecked
CHEMBL612545
 Ki 8.11 7.565 7.7 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.1 6.1 800.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.12 nM 9.92 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.12 nM 9.92 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.3 nM 9.52 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(3) dopamine receptor EC50 = 0.43 nM 9.37 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(3) dopamine receptor EC50 = 0.4266 nM 9.37 Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membran... 28248104
D(2) dopamine receptor EC50 = 0.65 nM 9.19 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor Ki = 0.7 nM 9.15 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor EC50 = 0.8 nM 9.1 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(3) dopamine receptor Ki = 0.8 nM 9.1 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(4) dopamine receptor Ki = 1.2 nM 8.92 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 1.3 nM 8.89 Agonist activity at ARMS2-PK2 tagged D2S receptor (unknown origin) expressed in ... 28248104
D(2) dopamine receptor Ki = 2.1 nM 8.68 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
D(2) dopamine receptor EC50 = 4.898 nM 8.31 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 4.9 nM 8.31 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
Unchecked Ki = 7.7 nM 8.11 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(2) dopamine receptor EC50 = 10.5 nM 7.98 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 14.5 nM 7.84 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 55.0 nM 7.26 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
D(2) dopamine receptor EC50 = 54.95 nM 7.26 Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membra... 28248104
Unchecked Ki = 96.0 nM 7.02 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104

Literature References

PubMed DOI Target Context # Activities
28248104 10.1021/acs.jmedchem.6b01857 D(2) dopamine receptor 25
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