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Compound Detail

CHEMBL3818805

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O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818805
Phase Preclinical
Structure Type MOL
InChI Key ADUYXHYSTCIMEO-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

423.0
MW (Da)
5.12
ALogP
3
HBA
2
HBD
56.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27ClN4O
MW 422.96
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

Ki 14 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.8 7.795 16.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.6 7.6 25.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.3 7.29 50.1 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.29 7.29 51.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.96 6.955 111.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.87 6.87 134.0 2
Histamine H1 receptor
CHEMBL231
 Ki 6.61 6.6 245.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 16.22 nM 7.79 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
Sodium-dependent serotonin transporter Ki = 25.0 nM 7.6 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
Sodium-dependent serotonin transporter Ki = 25.12 nM 7.6 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
D(3) dopamine receptor Ki = 50.12 nM 7.3 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 2B Ki = 51.0 nM 7.29 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2B Ki = 51.29 nM 7.29 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
D(3) dopamine receptor Ki = 53.0 nM 7.28 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 7 Ki = 111.0 nM 6.96 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 112.2 nM 6.95 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
D(2) dopamine receptor Ki = 134.0 nM 6.87 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 134.9 nM 6.87 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
Histamine H1 receptor Ki = 245.47 nM 6.61 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
Histamine H1 receptor Ki = 255.0 nM 6.59 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 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 7 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 1A 1
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

Data from ChEMBL 36 via Core Engine