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Compound Detail

CHEMBL4570411

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O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570411
Phase Preclinical
Structure Type MOL
InChI Key KBSCSQTYTJMMEQ-UHFFFAOYSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.18
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FN3O
MW 353.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.56

Activity Summary

Ki 18 meas. best 8.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.75 8.745 1.8 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.36 7.36 43.6 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.24 7.235 58.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.23 7.23 58.9 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.72 6.72 190.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.19 6.19 645.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.1 6.075 794.3 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.03 6.025 933.2 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.64 5.62 2287.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.778 nM 8.75 Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... 30987780
Unchecked Ki = 1.8 nM 8.74 Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... 30987780
Sigma non-opioid intracellular receptor 1 Ki = 43.65 nM 7.36 Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... 30987780
Sigma non-opioid intracellular receptor 1 Ki = 44.0 nM 7.36 Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... 30987780
5-hydroxytryptamine receptor 7 Ki = 58.0 nM 7.24 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 2A Ki = 59.0 nM 7.23 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 58.88 nM 7.23 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 7 Ki = 58.88 nM 7.23 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
D(4) dopamine receptor Ki = 190.55 nM 6.72 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 191.0 nM 6.72 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 649.0 nM 6.19 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 645.65 nM 6.19 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
5-hydroxytryptamine receptor 1A Ki = 794.33 nM 6.1 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 886.0 nM 6.05 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
Sodium-dependent serotonin transporter Ki = 933.25 nM 6.03 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
Sodium-dependent serotonin transporter Ki = 949.0 nM 6.02 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
D(3) dopamine receptor Ki = 2287.0 nM 5.64 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 2511.89 nM 5.6 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 Unchecked 3
30987780 10.1016/j.bmc.2019.04.012 Sigma non-opioid intracellular receptor 1 2
33338898 10.1016/j.bmc.2020.115943 D(2) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(3) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(4) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 1A 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2A 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 7 2
33338898 10.1016/j.bmc.2020.115943 Sodium-dependent serotonin transporter 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine