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Compound Detail

CHEMBL4783987

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Fc1ccc(CCCCN2CCN(c3ccc(-c4ccccc4)cn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783987
Phase Preclinical
Structure Type MOL
InChI Key VAVQKONBNVLSBI-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
5.03
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28FN3
MW 389.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.60

Activity Summary

Ki 10 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.83 6.83 147.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.84 5.835 1445.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.7 5.69 1995.3 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.65 5.65 2238.7 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.57 5.57 2667.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 147.0 nM 6.83 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 147.91 nM 6.83 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 1A Ki = 1445.44 nM 5.84 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 1461.0 nM 5.83 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
D(3) dopamine receptor Ki = 1995.26 nM 5.7 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 2089.0 nM 5.68 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 2256.0 nM 5.65 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 2238.72 nM 5.65 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
Sodium-dependent serotonin transporter Ki = 2667.0 nM 5.57 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
Sodium-dependent serotonin transporter Ki = 2691.53 nM 5.57 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898

Literature References

PubMed DOI Target Context # Activities
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