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Compound Detail

CHEMBL3819642

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Cl.OC1(c2ccc(Cl)cc2)CCN(CCCc2nc3ccccc3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819642
Phase Preclinical
Structure Type MOL
InChI Key ZFSWQSIIELRIID-UHFFFAOYSA-N
Parent Compound CHEMBL3819734
Active Moiety CHEMBL3819734
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

386.9
MW (Da)
4.87
ALogP
4
HBA
1
HBD
36.4
PSA (Ų)
0.68
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 C21H24Cl2N2OS
MW 423.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.55

Activity Summary

Ki 12 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.55 7.55 28.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.47 7.47 33.9 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.79 6.79 162.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.78 6.78 166.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.72 6.72 189.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.12 6.12 758.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 28.0 nM 7.55 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 28.18 nM 7.55 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 1A Ki = 34.0 nM 7.47 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 1A Ki = 33.88 nM 7.47 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
D(4) dopamine receptor Ki = 163.0 nM 6.79 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 162.18 nM 6.79 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
5-hydroxytryptamine receptor 2A Ki = 168.0 nM 6.78 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 2A Ki = 165.96 nM 6.78 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 7 Ki = 189.0 nM 6.72 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 190.55 nM 6.72 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
D(2) dopamine receptor Ki = 763.0 nM 6.12 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 758.58 nM 6.12 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 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 7 2

Data from ChEMBL 36 via Core Engine