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Compound Detail

CHEMBL2037432

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OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037432
Phase Preclinical
Structure Type MOL
InChI Key CZOXEMUHIJZXSF-UHFFFAOYSA-N
8
Targets
17
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

401.0
MW (Da)
5.26
ALogP
4
HBA
1
HBD
36.4
PSA (Ų)
0.57
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 C22H25ClN2OS
MW 400.98
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.44

Activity Summary

Ki 17 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 6.85 6.85 140.0 2
D(4) dopamine receptor
CHEMBL3361
 Ki 6.85 6.85 140.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.7 6.7 199.5 3
D(3) dopamine receptor
CHEMBL234
 Ki 6.54 6.54 288.4 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.11 6.11 771.0 3
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.04 6.04 922.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.01 6.01 983.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.37 5.37 4255.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 141.25 nM 6.85 Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 recepto... 27364609
D(4) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22520153
D(2) dopamine receptor Ki = 201.0 nM 6.7 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22520153
D(2) dopamine receptor Ki = 201.0 nM 6.7 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(2) dopamine receptor Ki = 199.53 nM 6.7 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 27364609
D(3) dopamine receptor Ki = 291.0 nM 6.54 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
D(3) dopamine receptor Ki = 288.4 nM 6.54 Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 recepto... 27364609
5-hydroxytryptamine receptor 1A Ki = 771.0 nM 6.11 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22520153
5-hydroxytryptamine receptor 1A Ki = 776.25 nM 6.11 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
5-hydroxytryptamine receptor 1A Ki = 771.0 nM 6.11 Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated fo... 27364609
Sodium-dependent serotonin transporter Ki = 922.0 nM 6.04 Displacement of [3H]Citalopram from human SERT by liquid scintillation counting 22520153
5-hydroxytryptamine receptor 7 Ki = 983.0 nM 6.01 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22520153
5-hydroxytryptamine receptor 7 Ki = 983.0 nM 6.01 Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 h... 27364609
5-hydroxytryptamine receptor 2A Ki = 4255.0 nM 5.37 Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation... 22520153
5-hydroxytryptamine receptor 2A Ki = 4255.0 nM 5.37 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 27364609
5-hydroxytryptamine receptor 2A Ki = 4265.8 nM 5.37 Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated f... 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
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
27364609 10.1016/j.bmc.2016.06.011 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine