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Compound Detail

CHEMBL1946258

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O=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946258
Phase Preclinical
Structure Type MOL
InChI Key RWCQKGYXYLNOEC-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

414.0
MW (Da)
5.12
ALogP
5
HBA
0
HBD
36.4
PSA (Ų)
0.52
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 C22H24ClN3OS
MW 413.97
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.98

Activity Summary

Ki 7 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.28 8.28 5.3 1
D(4) dopamine receptor
CHEMBL3361
 Ki 6.9 6.9 126.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.45 6.45 356.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.11 6.11 777.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.98 5.98 1038.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 5.3 nM 8.28 Displacement of [3H]Citalopram from human SERT by liquid scintillation counting 22520153
D(4) dopamine receptor Ki = 126.0 nM 6.9 Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor 22336245
D(4) dopamine receptor Ki = 126.0 nM 6.9 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22520153
5-hydroxytryptamine receptor 7 Ki = 356.0 nM 6.45 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22520153
D(3) dopamine receptor Ki = 777.0 nM 6.11 Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in hu... 22336245
5-hydroxytryptamine receptor 2A Ki = 1038.0 nM 5.98 Binding affinity at 5-HT2A receptor by radioligand displacement assay 22336245
5-hydroxytryptamine receptor 2A Ki = 1038.0 nM 5.98 Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation... 22520153

Literature References

PubMed DOI Target Context # Activities
22336245 10.1016/j.bmc.2012.01.022 5-hydroxytryptamine receptor 2A 1
22336245 10.1016/j.bmc.2012.01.022 D(2) dopamine receptor 1
22336245 10.1016/j.bmc.2012.01.022 5-hydroxytryptamine receptor 2C 1
22336245 10.1016/j.bmc.2012.01.022 5-hydroxytryptamine receptor 1A 1
22336245 10.1016/j.bmc.2012.01.022 D(3) dopamine receptor 1
22336245 10.1016/j.bmc.2012.01.022 D(4) dopamine receptor 1
22336245 10.1016/j.bmc.2012.01.022 Histamine H1 receptor 1
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

Data from ChEMBL 36 via Core Engine