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Compound Detail

CHEMBL273241

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O=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273241
Phase Preclinical
Structure Type MOL
InChI Key LUPMVYRKJBZCCI-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.12
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O2
MW 334.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.97

Activity Summary

Ki 10 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.07 8.07 8.5 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.85 6.65 140.0 2
D(4) dopamine receptor
CHEMBL3361
 Ki 6.62 6.62 239.9 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.31 6.305 491.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.3 6.3 499.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 8.6 nM 8.07 Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes af... 27312422
5-hydroxytryptamine receptor 7 Ki = 8.511 nM 8.07 Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes af... 27312422
5-hydroxytryptamine receptor 1A Ki = 140.0 nM 6.85 Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippo... 8676348
D(4) dopamine receptor Ki = 240.0 nM 6.62 Displacement of [3H]N-methylspiperone from rat D4 receptor expressed in cell mem... 27312422
D(4) dopamine receptor Ki = 239.88 nM 6.62 Displacement of [3H]N-methylspiperone from rat D4 receptor expressed in cell mem... 27312422
5-hydroxytryptamine receptor 1A Ki = 355.0 nM 6.45 Ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor 10585205
D(3) dopamine receptor Ki = 491.0 nM 6.31 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in cell m... 27312422
5-hydroxytryptamine receptor 1A Ki = 499.0 nM 6.3 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membr... 27312422
5-hydroxytryptamine receptor 1A Ki = 501.19 nM 6.3 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membr... 27312422
D(3) dopamine receptor Ki = 501.19 nM 6.3 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in cell m... 27312422

Literature References

PubMed DOI Target Context # Activities
27312422 10.1016/j.bmc.2016.05.053 5-hydroxytryptamine receptor 1A 2
27312422 10.1016/j.bmc.2016.05.053 5-hydroxytryptamine receptor 7 2
27312422 10.1016/j.bmc.2016.05.053 D(3) dopamine receptor 2
27312422 10.1016/j.bmc.2016.05.053 D(4) dopamine receptor 2
10585205 10.1021/jm991045h 5-hydroxytryptamine receptor 1A 1
8676348 10.1021/jm950662c 5-hydroxytryptamine receptor 1A 1
27312422 10.1016/j.bmc.2016.05.053 5-hydroxytryptamine receptor 2A 1
27312422 10.1016/j.bmc.2016.05.053 5-hydroxytryptamine receptor 2B 1
27312422 10.1016/j.bmc.2016.05.053 5-hydroxytryptamine receptor 2C 1
27312422 10.1016/j.bmc.2016.05.053 D(2) dopamine receptor 1
27312422 10.1016/j.bmc.2016.05.053 Histamine H1 receptor 1
27312422 10.1016/j.bmc.2016.05.053 Sodium-dependent serotonin transporter 1
27312422 10.1016/j.bmc.2016.05.053 Unchecked 1

Data from ChEMBL 36 via Core Engine