Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1946257

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(CCCCN1CCCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946257
Phase Preclinical
Structure Type MOL
InChI Key QLTASWSCCMMISJ-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

428.0
MW (Da)
5.52
ALogP
5
HBA
0
HBD
36.4
PSA (Ų)
0.37
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 C23H26ClN3OS
MW 428.00
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.88

Activity Summary

Ki 14 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.19 7.19 65.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.89 6.89 129.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.3 6.3 495.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.0 6.0 1003.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.98 5.98 1051.0 1
D(4) dopamine receptor
CHEMBL3361
 Ki 5.92 5.92 1215.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.7 5.7 1983.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.55 5.55 2810.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.23 5.23 5920.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 65.0 nM 7.19 Displacement of [3H]Citalopram from human SERT by liquid scintillation counting 22520153
Histamine H1 receptor Ki = 129.0 nM 6.89 Displacement of [3H]-Pyrilamine from human histamine H1 receptor by liquid scint... 22336245
5-hydroxytryptamine receptor 1A Ki = 495.0 nM 6.3 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after ... 22336245
5-hydroxytryptamine receptor 1A Ki = 495.0 nM 6.3 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22520153
5-hydroxytryptamine receptor 2A Ki = 1003.0 nM 6.0 Binding affinity at 5-HT2A receptor by radioligand displacement assay 22336245
5-hydroxytryptamine receptor 2A Ki = 1003.0 nM 6.0 Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation... 22520153
D(3) dopamine receptor Ki = 1051.0 nM 5.98 Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in hu... 22336245
D(4) dopamine receptor Ki = 1215.0 nM 5.92 Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor 22336245
D(4) dopamine receptor Ki = 1215.0 nM 5.92 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22520153
D(2) dopamine receptor Ki = 1983.0 nM 5.7 Displacement of [3H]-N-methylspiperone from dopamine D2 receptor expressed in hu... 22336245
D(2) dopamine receptor Ki = 1983.0 nM 5.7 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22520153
5-hydroxytryptamine receptor 7 Ki = 2810.0 nM 5.55 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22520153
5-hydroxytryptamine receptor 2C Ki = 5920.0 nM 5.23 Binding affinity at 5-HT2C receptor by radioligand displacement assay 22336245
5-hydroxytryptamine receptor 2C Ki = 5920.0 nM 5.23 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