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Compound Detail

CHEMBL1946124

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O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946124
Phase Preclinical
Structure Type MOL
InChI Key TUSPVTWVRDALHT-UHFFFAOYSA-N
13
Targets
30
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

386.9
MW (Da)
4.44
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClFN2O
MW 386.90
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.28

Activity Summary

Ki 26 meas. best 9.22
IC50 4 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.22 9.22 0.6 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.62 7.62 24.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.43 7.43 37.0 2
D(4) dopamine receptor
CHEMBL3361
 Ki 7.43 7.43 37.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.2 7.2 63.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.15 7.145 70.8 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.72 6.61 190.6 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.38 6.38 415.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 6.23 6.23 588.8 3
D(2) dopamine receptor
CHEMBL217
 Ki 5.99 5.99 1021.0 3
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.42 5.42 3775.0 3
MDA-MB-231
CHEMBL400
 IC50 4.7 4.6 20100.0 3
HEK293
CHEMBL614818
 IC50 4.38 4.38 41300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.6026 nM 9.22 Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... 30987780
Unchecked Ki = 0.6 nM 9.22 Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... 30987780
Sodium-dependent serotonin transporter Ki = 24.0 nM 7.62 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
Sodium-dependent serotonin transporter Ki = 23.99 nM 7.62 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
D(4) dopamine receptor Ki = 37.0 nM 7.43 Displacement of [3H]-N-methylspiperone from rat dopamine D4 receptor 22336245
D(4) dopamine receptor Ki = 37.0 nM 7.43 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 37.15 nM 7.43 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
Sigma non-opioid intracellular receptor 1 Ki = 63.1 nM 7.2 Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... 30987780
Sigma non-opioid intracellular receptor 1 Ki = 63.0 nM 7.2 Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... 30987780
5-hydroxytryptamine receptor 7 Ki = 70.79 nM 7.15 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 7 Ki = 72.0 nM 7.14 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 2A Ki = 190.55 nM 6.72 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 192.0 nM 6.72 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 411.5 nM 6.39 Binding affinity at 5-HT2A receptor by radioligand displacement assay 22336245
5-hydroxytryptamine receptor 1A Ki = 415.0 nM 6.38 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after ... 22336245
5-hydroxytryptamine receptor 1A Ki = 415.0 nM 6.38 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 416.87 nM 6.38 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
D(3) dopamine receptor Ki = 590.0 nM 6.23 Displacement of [3H]-N-methylspiperone from dopamine D3 receptor expressed in hu... 22336245
D(3) dopamine receptor Ki = 590.0 nM 6.23 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 588.84 nM 6.23 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898

Literature References

PubMed DOI Target Context # Activities
30987780 10.1016/j.bmc.2019.04.012 MDA-MB-231 5
30987780 10.1016/j.bmc.2019.04.012 Unchecked 3
33338898 10.1016/j.bmc.2020.115943 Sodium-dependent serotonin transporter 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 7 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2C 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2A 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 1A 2
33338898 10.1016/j.bmc.2020.115943 D(4) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(3) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(2) dopamine receptor 2
30987780 10.1016/j.bmc.2019.04.012 Sigma non-opioid intracellular receptor 1 2
30987780 10.1016/j.bmc.2019.04.012 HEK293 1
22336245 10.1016/j.bmc.2012.01.022 Histamine H1 receptor 1
22336245 10.1016/j.bmc.2012.01.022 D(4) 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(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 2A 1
22336245 10.1016/j.bmc.2012.01.022 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine