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Compound Detail

CHEMBL4098859

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

Basic Information

ChEMBL ID CHEMBL4098859
Phase Preclinical
Structure Type MOL
InChI Key MWAPGIGSNBMUAD-CCPXZDFDSA-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 -0.82

Activity Summary

EC50 8 meas. best 9.77
Ki 8 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.77 8.94 0.2 8
D(3) dopamine receptor
CHEMBL234
 Ki 9.23 9.23 0.6 1
D(2) dopamine receptor
CHEMBL217
 Ki 9.06 8.86 0.9 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 Ki 8.52 7.685 3.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.8 5.8 1600.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.17 nM 9.77 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.21 nM 9.68 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 0.49 nM 9.31 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(3) dopamine receptor Ki = 0.59 nM 9.23 Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO c... 28248104
D(2) dopamine receptor EC50 = 0.67 nM 9.17 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor Ki = 0.87 nM 9.06 Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO ... 28248104
D(2) dopamine receptor EC50 = 0.96 nM 9.02 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 1.7 nM 8.77 Agonist activity at ARMS2-PK2 tagged D2S receptor (unknown origin) expressed in ... 28248104
D(4) dopamine receptor Ki = 2.0 nM 8.7 Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO c... 28248104
D(2) dopamine receptor Ki = 2.2 nM 8.66 Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO ... 28248104
Unchecked Ki = 3.0 nM 8.52 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex af... 28248104
D(2) dopamine receptor EC50 = 11.9 nM 7.92 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
D(2) dopamine receptor EC50 = 13.2 nM 7.88 Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) express... 28248104
Unchecked Ki = 140.0 nM 6.85 Displacement of [3H]prazosin from adrenergic alpha 1 receptor in porcine cerebra... 28248104
5-hydroxytryptamine receptor 2A Ki = 1600.0 nM 5.8 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28248104
D(1A) dopamine receptor Ki = 1800.0 nM 5.75 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 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