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Compound Detail

CHEMBL3819434

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Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819434
Phase Preclinical
Structure Type MOL
InChI Key SSUWLLVOHMVUDK-UHFFFAOYSA-N
Parent Compound CHEMBL3819713
Active Moiety CHEMBL3819713
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

427.0
MW (Da)
5.79
ALogP
4
HBA
1
HBD
36.4
PSA (Ų)
0.51
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 C24H28Cl2N2OS
MW 463.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

Ki 18 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.89 7.89 12.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.36 7.355 44.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.75 6.745 180.0 2
Histamine H1 receptor
CHEMBL231
 Ki 6.73 6.73 186.2 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.6 6.58 251.2 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.47 6.47 338.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.37 6.365 432.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.0 6.0 1000.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.34 5.335 4570.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 12.88 nM 7.89 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 13.0 nM 7.89 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(2) dopamine receptor Ki = 44.0 nM 7.36 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 44.67 nM 7.35 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
Sodium-dependent serotonin transporter Ki = 180.0 nM 6.75 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
Sodium-dependent serotonin transporter Ki = 181.97 nM 6.74 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
Histamine H1 receptor Ki = 187.0 nM 6.73 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
Histamine H1 receptor Ki = 186.21 nM 6.73 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 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 = 274.0 nM 6.56 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 2B Ki = 342.0 nM 6.47 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2B Ki = 338.84 nM 6.47 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
D(4) dopamine receptor Ki = 432.0 nM 6.37 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 436.52 nM 6.36 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
5-hydroxytryptamine receptor 7 Ki = 1009.0 nM 6.0 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 1000.0 nM 6.0 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 2C Ki = 4570.88 nM 5.34 Displacement of [3H]Mesulergine from human recombinant 5HT2C receptor incubated ... 27364609
5-hydroxytryptamine receptor 2C Ki = 4623.0 nM 5.33 Displacement of [3H]Mesulergine from human recombinant 5HT2C receptor incubated ... 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 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
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine