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Compound Detail

CHEMBL4079375

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O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079375
Phase Preclinical
Structure Type MOL
InChI Key QUUFDJZHDLIECK-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
2.16
ALogP
9
HBA
2
HBD
108.6
PSA (Ų)
0.30
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 C24H27N5O5
MW 465.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

Ki 9 meas. best 9.14
EC50 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.14 9.05 0.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.92 8.92 1.2 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 Ki 7.96 7.82 11.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.17 7.17 68.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.54 5.54 2900.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.11 5.11 7700.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.73 nM 9.14 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 1.1 nM 8.96 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(3) dopamine receptor Ki = 1.2 nM 8.92 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(4) dopamine receptor Ki = 10.0 nM 8.0 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
Unchecked Ki = 11.0 nM 7.96 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
Unchecked Ki = 21.0 nM 7.68 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
D(2) dopamine receptor EC50 = 68.0 nM 7.17 Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by ... 28870802
5-hydroxytryptamine receptor 2A Ki = 2900.0 nM 5.54 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28870802
D(1B) dopamine receptor Ki = 7700.0 nM 5.11 Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes 28870802
D(1A) dopamine receptor Ki = 12000.0 nM 4.92 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