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Compound Detail

CHEMBL3818881

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Cl.O=C(CCCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818881
Phase Preclinical
Structure Type MOL
InChI Key PCETXEVYTSSFMY-UHFFFAOYSA-N
Parent Compound CHEMBL3819714
Active Moiety CHEMBL3819714
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

455.0
MW (Da)
5.82
ALogP
5
HBA
1
HBD
53.4
PSA (Ų)
0.36
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 C25H28Cl2N2O2S
MW 491.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.91

Activity Summary

Ki 14 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.33 7.8 4.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.8 7.795 16.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.1 7.1 79.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.75 6.745 180.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.29 6.29 508.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.12 6.12 758.0 2
Histamine H1 receptor
CHEMBL231
 Ki 5.99 5.99 1023.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 4.677 nM 8.33 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
D(3) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 16.22 nM 7.79 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
Sodium-dependent serotonin transporter Ki = 54.0 nM 7.27 Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs... 27364609
5-hydroxytryptamine receptor 7 Ki = 80.0 nM 7.1 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 7 Ki = 79.43 nM 7.1 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
D(2) dopamine receptor Ki = 180.0 nM 6.75 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 181.97 nM 6.74 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(4) dopamine receptor Ki = 508.0 nM 6.29 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 512.86 nM 6.29 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
5-hydroxytryptamine receptor 2B Ki = 758.0 nM 6.12 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
5-hydroxytryptamine receptor 2B Ki = 758.58 nM 6.12 Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 ... 27364609
Histamine H1 receptor Ki = 1028.0 nM 5.99 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 27364609
Histamine H1 receptor Ki = 1023.29 nM 5.99 Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incu... 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(2) dopamine receptor 2
27364609 10.1016/j.bmc.2016.06.011 D(4) dopamine receptor 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 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 1A 1
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2A 1
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine