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Compound Detail

CHEMBL2037526

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O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037526
Phase Preclinical
Structure Type MOL
InChI Key OCZGPPRWTUONED-UHFFFAOYSA-N
9
Targets
22
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.08
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O2S
MW 448.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.99

Activity Summary

Ki 22 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.75 7.75 17.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.6 7.5967 25.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.99 6.99 102.3 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.79 6.79 162.0 2
D(4) dopamine receptor
CHEMBL3361
 Ki 6.79 6.79 162.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.55 6.55 281.8 3
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.29 6.29 512.9 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.8 5.8 1578.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.43 5.43 3715.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 17.78 nM 7.75 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 18.0 nM 7.75 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(2) dopamine receptor Ki = 25.0 nM 7.6 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22520153
D(2) dopamine receptor Ki = 25.0 nM 7.6 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 25.7 nM 7.59 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
5-hydroxytryptamine receptor 1A Ki = 103.0 nM 6.99 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22520153
5-hydroxytryptamine receptor 1A Ki = 103.0 nM 6.99 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 1A Ki = 102.33 nM 6.99 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
D(4) dopamine receptor Ki = 162.0 nM 6.79 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22520153
D(4) dopamine receptor Ki = 162.0 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
Sodium-dependent serotonin transporter Ki = 284.0 nM 6.55 Displacement of [3H]Citalopram from human SERT by liquid scintillation counting 22520153
Sodium-dependent serotonin transporter Ki = 281.84 nM 6.55 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
Sodium-dependent serotonin transporter Ki = 284.0 nM 6.55 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
5-hydroxytryptamine receptor 7 Ki = 518.0 nM 6.29 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22520153
5-hydroxytryptamine receptor 7 Ki = 518.0 nM 6.29 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 512.86 nM 6.29 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 2B Ki = 1578.0 nM 5.8 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2B Ki = 1584.89 nM 5.8 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2A Ki = 3720.0 nM 5.43 Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation... 22520153

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 Histamine H1 receptor 2
27364609 10.1016/j.bmc.2016.06.011 Sodium-dependent serotonin transporter 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2B 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 2A 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 1A 2
27364609 10.1016/j.bmc.2016.06.011 D(2) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 D(3) dopamine receptor 2
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 1A 1
22520153 10.1016/j.ejmech.2012.03.042 D(4) dopamine receptor 1
22520153 10.1016/j.ejmech.2012.03.042 D(2) dopamine receptor 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 7 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 2C 1
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2C 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 2A 1
22520153 10.1016/j.ejmech.2012.03.042 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine