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Compound Detail

CHEMBL1946254

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Clc1ccc(N2CCCN(CCCCc3nc4ccccc4s3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946254
Phase Preclinical
Structure Type MOL
InChI Key UNTNFKPMHAXOEK-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

400.0
MW (Da)
5.48
ALogP
4
HBA
0
HBD
19.4
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 C22H26ClN3S
MW 399.99
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.25

Activity Summary

Ki 14 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 7.54 7.54 28.6 2
Histamine H1 receptor
CHEMBL231
 Ki 7.21 7.21 61.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.19 7.19 65.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.82 6.82 152.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.8 6.8 159.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.59 6.59 258.7 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.58 6.58 263.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.38 6.38 413.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.85 5.85 1420.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 28.6 nM 7.54 Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor 22336245
D(4) dopamine receptor Ki = 28.6 nM 7.54 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22520153
Histamine H1 receptor Ki = 61.0 nM 7.21 Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scint... 22336245
Sodium-dependent serotonin transporter Ki = 65.0 nM 7.19 Displacement of [3H]Citalopram from human SERT by liquid scintillation counting 22520153
D(3) dopamine receptor Ki = 152.0 nM 6.82 Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in hu... 22336245
5-hydroxytryptamine receptor 2A Ki = 159.0 nM 6.8 Binding affinity at 5-HT2A receptor by radioligand displacement assay 22336245
5-hydroxytryptamine receptor 2A Ki = 159.0 nM 6.8 Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation... 22520153
D(2) dopamine receptor Ki = 258.7 nM 6.59 Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in hu... 22336245
D(2) dopamine receptor Ki = 259.0 nM 6.59 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22520153
5-hydroxytryptamine receptor 1A Ki = 263.0 nM 6.58 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after ... 22336245
5-hydroxytryptamine receptor 1A Ki = 263.0 nM 6.58 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22520153
5-hydroxytryptamine receptor 7 Ki = 413.0 nM 6.38 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22520153
5-hydroxytryptamine receptor 2C Ki = 1420.0 nM 5.85 Binding affinity at 5-HT2C receptor by radioligand displacement assay 22336245
5-hydroxytryptamine receptor 2C Ki = 1420.0 nM 5.85 Binding affinity to human 5HT2C receptor by radioligand displacement assay 22520153

Literature References

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