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Compound Detail

CHEMBL4095881

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O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095881
Phase Preclinical
Structure Type MOL
InChI Key LGUYPNXAMCYIHX-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.60
ALogP
9
HBA
1
HBD
88.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O5
MW 452.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.89

Activity Summary

Ki 8 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.54 8.39 2.9 2
Unchecked
CHEMBL612545
 Ki 8.33 7.565 4.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.62 7.62 24.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.89 6.89 130.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.0 6.0 1000.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 2.9 nM 8.54 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
Unchecked Ki = 4.7 nM 8.33 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
D(2) dopamine receptor Ki = 5.7 nM 8.24 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(3) dopamine receptor Ki = 24.0 nM 7.62 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(4) dopamine receptor Ki = 130.0 nM 6.89 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
Unchecked Ki = 160.0 nM 6.8 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
5-hydroxytryptamine receptor 2A Ki = 1000.0 nM 6.0 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28870802
D(1A) dopamine receptor Ki = 11000.0 nM 4.96 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 7
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