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Compound Detail

CHEMBL2037531

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O=C(CCCCN1CCC(c2ccccc2)CC1)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037531
Phase Preclinical
Structure Type MOL
InChI Key CHGXPKZHRZIZSQ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
5.53
ALogP
4
HBA
0
HBD
33.2
PSA (Ų)
0.40
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 C23H26N2OS
MW 378.54
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

Ki 9 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.47 8.47 3.4 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.14 8.14 7.3 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.31 7.31 49.0 1
Histamine H1 receptor
CHEMBL231
 Ki 7.28 7.28 52.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.19 7.19 64.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.97 6.97 107.0 1
D(4) dopamine receptor
CHEMBL3361
 Ki 6.75 6.75 180.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.19 6.19 642.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.43 5.43 3738.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 3.4 nM 8.47 Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation... 22520153
5-hydroxytryptamine receptor 1A Ki = 7.3 nM 8.14 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22520153
Sodium-dependent noradrenaline transporter Ki = 49.0 nM 7.31 Displacement of [3H]Nisoxetine from human NET by liquid scintillation assay 22520153
Histamine H1 receptor Ki = 52.0 nM 7.28 Displacement of [3H]Pyrilamine from human H1 histamine receptor by liquid scinti... 22520153
Sodium-dependent serotonin transporter Ki = 64.0 nM 7.19 Displacement of [3H]Citalopram from human SERT by liquid scintillation counting 22520153
5-hydroxytryptamine receptor 7 Ki = 107.0 nM 6.97 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22520153
D(4) dopamine receptor Ki = 180.0 nM 6.75 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22520153
D(2) dopamine receptor Ki = 642.0 nM 6.19 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22520153
5-hydroxytryptamine receptor 2C Ki = 3738.0 nM 5.43 Binding affinity to human 5HT2C receptor by radioligand displacement assay 22520153

Literature References

PubMed DOI Target Context # Activities
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
22520153 10.1016/j.ejmech.2012.03.042 Sodium-dependent dopamine transporter 1
22520153 10.1016/j.ejmech.2012.03.042 Histamine H1 receptor 1
22520153 10.1016/j.ejmech.2012.03.042 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine