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Compound Detail

CHEMBL3819567

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O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819567
Phase Preclinical
Structure Type MOL
InChI Key AVKICTLBRHZUTM-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
4.05
ALogP
5
HBA
1
HBD
48.5
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 C24H28N4OS
MW 420.58
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.26

Activity Summary

Ki 14 meas. best 8.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL231
 Ki 8.93 7.615 1.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.62 7.62 24.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.5 7.495 32.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.91 6.91 122.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.88 6.88 131.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.71 6.71 195.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.2 6.2 626.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 1.175 nM 8.93 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
D(2) dopamine receptor Ki = 24.0 nM 7.62 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 23.99 nM 7.62 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(3) dopamine receptor Ki = 32.0 nM 7.5 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 32.36 nM 7.49 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 2B Ki = 122.0 nM 6.91 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2B Ki = 123.03 nM 6.91 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
D(4) dopamine receptor Ki = 132.0 nM 6.88 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 131.83 nM 6.88 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
5-hydroxytryptamine receptor 1A Ki = 195.0 nM 6.71 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 1A Ki = 194.98 nM 6.71 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
Histamine H1 receptor Ki = 504.0 nM 6.3 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
5-hydroxytryptamine receptor 7 Ki = 626.0 nM 6.2 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 630.96 nM 6.2 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609

Literature References

PubMed DOI Target Context # Activities
27364609 10.1016/j.bmc.2016.06.011 D(4) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 D(3) 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 7 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2B 2
27364609 10.1016/j.bmc.2016.06.011 Histamine H1 receptor 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2A 1
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2C 1
27364609 10.1016/j.bmc.2016.06.011 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine