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Compound Detail

CHEMBL4474014

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Fc1ccc2c(c1)CC(CCN1CCCN(c3ccccn3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474014
Phase Preclinical
Structure Type MOL
InChI Key RVMUAKCKCUJBKV-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
3.54
ALogP
3
HBA
0
HBD
19.4
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 C21H26FN3
MW 339.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.84

Activity Summary

Ki 20 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.85 8.85 1.4 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.66 7.655 22.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.37 7.37 42.7 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.19 7.19 64.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.98 6.98 104.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.57 6.57 267.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.23 6.22 588.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.22 6.22 599.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.11 6.105 774.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.02 6.02 955.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.4 nM 8.85 Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... 30987780
Unchecked Ki = 1.413 nM 8.85 Displacement of [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK... 30987780
Sigma non-opioid intracellular receptor 1 Ki = 22.0 nM 7.66 Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... 30987780
Sigma non-opioid intracellular receptor 1 Ki = 22.39 nM 7.65 Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expresse... 30987780
5-hydroxytryptamine receptor 2A Ki = 43.0 nM 7.37 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 42.66 nM 7.37 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
Sodium-dependent serotonin transporter Ki = 64.0 nM 7.19 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
Sodium-dependent serotonin transporter Ki = 64.57 nM 7.19 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
D(4) dopamine receptor Ki = 104.0 nM 6.98 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 104.71 nM 6.98 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
5-hydroxytryptamine receptor 7 Ki = 267.0 nM 6.57 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 7 Ki = 269.15 nM 6.57 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 1A Ki = 588.84 nM 6.23 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
D(2) dopamine receptor Ki = 599.0 nM 6.22 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 602.56 nM 6.22 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
5-hydroxytryptamine receptor 1A Ki = 614.5 nM 6.21 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
D(3) dopamine receptor Ki = 774.0 nM 6.11 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 794.33 nM 6.1 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
5-hydroxytryptamine receptor 2C Ki = 963.0 nM 6.02 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898
5-hydroxytryptamine receptor 2C Ki = 954.99 nM 6.02 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 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 2C 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

Data from ChEMBL 36 via Core Engine