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Compound Detail

CHEMBL476109

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O=C(CCCN1C2CCC1CN(c1ccc(Cl)cc1)CC2)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476109
Phase Preclinical
Structure Type MOL
InChI Key YWOYXYWGFUHWBM-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
5.19
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.62
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 C23H26ClFN2O
MW 400.93
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

Ki 10 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.38 7.38 41.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.75 6.75 178.4 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.71 6.71 194.8 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.26 6.26 548.1 1
Histamine H1 receptor
CHEMBL231
 Ki 5.99 5.99 1014.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.63 5.63 2332.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.45 5.45 3513.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 41.8 nM 7.38 Binding affinity to human cloned dopamine D4 receptor 18595716
D(2) dopamine receptor Ki = 178.4 nM 6.75 Binding affinity to human cloned dopamine D2 receptor 18595716
5-hydroxytryptamine receptor 2A Ki = 194.8 nM 6.71 Binding affinity to human cloned 5HT2A receptor 18595716
5-hydroxytryptamine receptor 2A Ki = 194.8 nM 6.71 Displacement of [125I]DOI from human 5HT2A receptor by liquid scintillation coun... 19155177
D(3) dopamine receptor Ki = 548.1 nM 6.26 Binding affinity to human cloned dopamine D3 receptor 18595716
Histamine H1 receptor Ki = 1014.0 nM 5.99 Binding affinity to human cloned histamine H1 receptor 18595716
5-hydroxytryptamine receptor 1A Ki = 2332.0 nM 5.63 Binding affinity to human cloned 5HT1A receptor 18595716
5-hydroxytryptamine receptor 1A Ki = 2332.0 nM 5.63 Displacement of [3H]8OH-DPAT from human 5HT1A receptor by liquid scintillation c... 19155177
5-hydroxytryptamine receptor 2C Ki = 3513.0 nM 5.45 Binding affinity to human cloned 5HT2C receptor 18595716
5-hydroxytryptamine receptor 2C Ki = 3513.0 nM 5.45 Displacement of [125I]DOI from human 5HT2C receptor by liquid scintillation coun... 19155177

Literature References

PubMed DOI Target Context # Activities
18595716 10.1016/j.bmc.2008.06.030 Histamine H1 receptor 1
18595716 10.1016/j.bmc.2008.06.030 D(3) dopamine receptor 1
18595716 10.1016/j.bmc.2008.06.030 D(2) dopamine receptor 1
18595716 10.1016/j.bmc.2008.06.030 D(4) dopamine receptor 1
18595716 10.1016/j.bmc.2008.06.030 5-hydroxytryptamine receptor 1A 1
18595716 10.1016/j.bmc.2008.06.030 5-hydroxytryptamine receptor 2A 1
18595716 10.1016/j.bmc.2008.06.030 5-hydroxytryptamine receptor 2C 1
19155177 10.1016/j.bmc.2008.12.054 5-hydroxytryptamine receptor 1A 1
19155177 10.1016/j.bmc.2008.12.054 5-hydroxytryptamine receptor 2A 1
19155177 10.1016/j.bmc.2008.12.054 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine