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Compound Detail

CHEMBL2037520

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O=C(CCCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037520
Phase Preclinical
Structure Type MOL
InChI Key CWYDVWDIVIJIOS-UHFFFAOYSA-N
8
Targets
18
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

469.0
MW (Da)
5.28
ALogP
6
HBA
1
HBD
71.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClN4O2S
MW 469.01
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.69

Activity Summary

Ki 18 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.2 7.195 63.1 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.9 6.9 125.9 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.66 6.66 217.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.6 6.6 251.2 3
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.25 6.25 565.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.81 5.81 1548.8 3
D(4) dopamine receptor
CHEMBL219
 Ki 5.77 5.77 1698.2 2
D(4) dopamine receptor
CHEMBL3361
 Ki 5.77 5.77 1710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 63.1 nM 7.2 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 64.0 nM 7.19 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 7 Ki = 127.0 nM 6.9 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22520153
5-hydroxytryptamine receptor 7 Ki = 127.0 nM 6.9 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 125.89 nM 6.9 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
D(2) dopamine receptor Ki = 217.0 nM 6.66 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22520153
D(2) dopamine receptor Ki = 217.0 nM 6.66 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 218.78 nM 6.66 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
5-hydroxytryptamine receptor 1A Ki = 252.0 nM 6.6 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 1A Ki = 251.19 nM 6.6 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 1A Ki = 252.0 nM 6.6 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22520153
Sodium-dependent serotonin transporter Ki = 565.0 nM 6.25 Displacement of [3H]Citalopram from human SERT by liquid scintillation counting 22520153
5-hydroxytryptamine receptor 2A Ki = 1564.0 nM 5.81 Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation... 22520153
5-hydroxytryptamine receptor 2A Ki = 1564.0 nM 5.81 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 2A Ki = 1548.82 nM 5.81 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
D(4) dopamine receptor Ki = 1710.0 nM 5.77 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22520153
D(4) dopamine receptor Ki = 1710.0 nM 5.77 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 1698.24 nM 5.77 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 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
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 1A 1
22520153 10.1016/j.ejmech.2012.03.042 Sodium-dependent serotonin transporter 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 2A 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 2C 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 7 1
22520153 10.1016/j.ejmech.2012.03.042 D(2) dopamine receptor 1
22520153 10.1016/j.ejmech.2012.03.042 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine