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Compound Detail

CHEMBL3818124

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O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818124
Phase Preclinical
Structure Type MOL
InChI Key JEYKHDMZDCZJFI-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

455.0
MW (Da)
4.70
ALogP
5
HBA
1
HBD
48.5
PSA (Ų)
0.55
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 C24H27ClN4OS
MW 455.03
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.43

Activity Summary

Ki 20 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.75 7.745 18.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.44 7.44 36.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.99 6.99 102.0 2
Histamine H1 receptor
CHEMBL231
 Ki 6.58 6.57 263.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.3 6.3 499.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.21 6.21 614.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.95 5.875 1123.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.82 5.81 1512.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.8 5.8 1584.9 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.51 5.51 3056.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 18.0 nM 7.75 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 18.2 nM 7.74 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
5-hydroxytryptamine receptor 2B Ki = 36.0 nM 7.44 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2B Ki = 36.31 nM 7.44 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 1A Ki = 102.0 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
Histamine H1 receptor Ki = 263.0 nM 6.58 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
Histamine H1 receptor Ki = 275.42 nM 6.56 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
D(3) dopamine receptor Ki = 499.0 nM 6.3 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 501.19 nM 6.3 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 2C Ki = 614.0 nM 6.21 Displacement of [3H]Mesulergine from human recombinant 5HT2C receptor incubated ... 27364609
5-hydroxytryptamine receptor 2C Ki = 616.6 nM 6.21 Displacement of [3H]Mesulergine from human recombinant 5HT2C receptor incubated ... 27364609
5-hydroxytryptamine receptor 2A Ki = 1123.0 nM 5.95 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
D(4) dopamine receptor Ki = 1512.0 nM 5.82 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
5-hydroxytryptamine receptor 7 Ki = 1598.0 nM 5.8 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
D(4) dopamine receptor Ki = 1584.89 nM 5.8 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
5-hydroxytryptamine receptor 2A Ki = 1584.89 nM 5.8 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 7 Ki = 1584.89 nM 5.8 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
Sodium-dependent serotonin transporter Ki = 3056.0 nM 5.51 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
Sodium-dependent serotonin transporter Ki = 3090.3 nM 5.51 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 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
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2B 2
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2C 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

Data from ChEMBL 36 via Core Engine