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Compound Detail

CHEMBL4064759

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CN1CCN(c2ccc(O)c3c2OCCO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064759
Phase Preclinical
Structure Type MOL
InChI Key ZYPHLHODRPNBKX-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
0.92
ALogP
5
HBA
1
HBD
45.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N2O3
MW 250.30
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.44

Activity Summary

Ki 8 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 6.1 6.1 790.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.82 5.66 1500.0 2
Unchecked
CHEMBL612545
 Ki 5.8 5.71 1600.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.68 5.68 2100.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.58 5.58 2600.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 790.0 nM 6.1 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 1500.0 nM 5.82 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
Unchecked Ki = 1600.0 nM 5.8 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
5-hydroxytryptamine receptor 2A Ki = 2100.0 nM 5.68 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28870802
Unchecked Ki = 2400.0 nM 5.62 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
D(4) dopamine receptor Ki = 2600.0 nM 5.58 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 3200.0 nM 5.5 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(1A) dopamine receptor Ki = 7700.0 nM 5.11 Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes 28870802

Literature References

PubMed DOI Target Context # Activities
28870802 10.1016/j.bmc.2017.08.037 D(2) dopamine receptor 2
28870802 10.1016/j.bmc.2017.08.037 Unchecked 2
28870802 10.1016/j.bmc.2017.08.037 D(1A) dopamine receptor 1
28870802 10.1016/j.bmc.2017.08.037 D(3) dopamine receptor 1
28870802 10.1016/j.bmc.2017.08.037 D(4) dopamine receptor 1
28870802 10.1016/j.bmc.2017.08.037 D(1B) dopamine receptor 1
28870802 10.1016/j.bmc.2017.08.037 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine