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Compound Detail

CHEMBL3818478

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O=C1NCN(c2ccccc2)C12CCN(CCCCc1c[nH]c3ccccc13)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818478
Phase Preclinical
Structure Type MOL
InChI Key IARMAQZFHNEVDV-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.92
ALogP
3
HBA
2
HBD
51.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O
MW 402.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.38

Activity Summary

Ki 16 meas. best 8.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.81 8.805 1.5 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.33 8.165 4.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.66 7.655 22.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.51 7.505 31.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.7 6.695 202.0 2
Histamine H1 receptor
CHEMBL231
 Ki 6.56 6.56 273.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.42 6.42 376.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.01 6.01 977.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.549 nM 8.81 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
Sodium-dependent serotonin transporter Ki = 4.677 nM 8.33 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
Sodium-dependent serotonin transporter Ki = 10.0 nM 8.0 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
D(2) dopamine receptor Ki = 22.0 nM 7.66 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 22.39 nM 7.65 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(3) dopamine receptor Ki = 31.0 nM 7.51 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 31.62 nM 7.5 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 2B Ki = 202.0 nM 6.7 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2B Ki = 204.17 nM 6.69 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
Histamine H1 receptor Ki = 273.0 nM 6.56 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
Histamine H1 receptor Ki = 275.42 nM 6.56 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
5-hydroxytryptamine receptor 1A Ki = 376.0 nM 6.42 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 1A Ki = 380.19 nM 6.42 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 2A Ki = 982.0 nM 6.01 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 2A Ki = 977.24 nM 6.01 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609

Literature References

PubMed DOI Target Context # Activities
27364609 10.1016/j.bmc.2016.06.011 D(3) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 D(4) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 D(2) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 1A 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2A 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2B 2
27364609 10.1016/j.bmc.2016.06.011 Sodium-dependent serotonin transporter 2
27364609 10.1016/j.bmc.2016.06.011 Histamine H1 receptor 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 7 1
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2C 1
27364609 10.1016/j.bmc.2016.06.011 No relevant target 1

Data from ChEMBL 36 via Core Engine