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Compound Detail

CHEMBL83617

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NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83617
Phase Preclinical
Structure Type MOL
InChI Key AYGLZYIWAZBQDC-UHFFFAOYSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.20
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26FN3O2
MW 419.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.69

Activity Summary

Ki 14 meas. best 10.0
IC50 1 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 10.0 10.0 0.1 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.96 9.96 0.1 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 9.96 9.96 0.1 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.15 8.475 0.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.33 8.33 4.7 1
D(2) dopamine receptor
CHEMBL339
 Ki 8.33 7.855 4.7 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.1 7.5333 8.0 3
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.8 7.8 16.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.69 6.5967 203.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.1 nM 10.0 Displacement of [3H]citalopram from human 5HT transporter expressed in HEK293 ce... 17434731
Sodium-dependent serotonin transporter IC50 = 0.11 nM 9.96 Inhibitory concentration against serotonin transporter 16220969
Sodium-dependent serotonin transporter Ki = 0.11 nM 9.96 In vitro binding affinity towards serotonin transporter using [3H]citalopram as ... 15109634
Adrenergic receptor alpha-1 Ki = 0.7 nM 9.15 Displacement of [3H]prazosin from adrenergic alpha-1 receptor in rat cortical me... 17434731
D(2) dopamine receptor Ki = 4.7 nM 8.33 Binding affinity determined against dopamine receptor D2 in rat caudate membrane... 15109634
D(2) dopamine receptor Ki = 4.7 nM 8.33 Inhibition constant against dopamine receptor D2 16220969
5-hydroxytryptamine receptor 1D Ki = 8.0 nM 8.1 Displacement of [3H]GR-125743 from human 5HT1D expressed in LM(tk-) cells 17434731
Adrenergic receptor alpha-1 Ki = 16.0 nM 7.8 Binding affinity determined against alpha-1 adrenergic receptor in rat cortex me... 15109634
Adrenergic receptor alpha-1 Ki = 16.0 nM 7.8 Inhibition constant against alpha adrenergic receptor 16220969
D(2) dopamine receptor Ki = 42.0 nM 7.38 Displacement of [3H]raclopride from dopamine D2 receptor in rat caudate membrane... 17434731
5-hydroxytryptamine receptor 1D Ki = 56.0 nM 7.25 Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells... 15109634
5-hydroxytryptamine receptor 1D Ki = 56.0 nM 7.25 Inhibition constant against 5-HT 1D receptor 16220969
5-hydroxytryptamine receptor 1B Ki = 203.0 nM 6.69 Displacement of [3H]GR-125743 from human 5HT1B expressed in LM(tk-) cells 17434731
5-hydroxytryptamine receptor 1B Ki = 281.0 nM 6.55 Binding affinity towards human 5-hydroxytryptamine 1B receptor in L-M(tk-) cells... 15109634
5-hydroxytryptamine receptor 1B Ki = 281.0 nM 6.55 Inhibition constant against 5-HT 1B receptor 16220969

Literature References

PubMed DOI Target Context # Activities
17434731 10.1016/j.bmcl.2007.03.101 5-hydroxytryptamine receptor 1D 2
16220969 10.1021/jm058225d Sodium-dependent serotonin transporter 1
17434731 10.1016/j.bmcl.2007.03.101 D(2) dopamine receptor 1
17434731 10.1016/j.bmcl.2007.03.101 Adrenergic receptor alpha-1 1
17434731 10.1016/j.bmcl.2007.03.101 5-hydroxytryptamine receptor 1A 1
17434731 10.1016/j.bmcl.2007.03.101 5-hydroxytryptamine receptor 1B 1
17434731 10.1016/j.bmcl.2007.03.101 Sodium-dependent serotonin transporter 1
16220969 10.1021/jm058225d D(2) dopamine receptor 1
16220969 10.1021/jm058225d Adrenergic receptor alpha-1 1
15109634 10.1016/j.bmcl.2004.03.003 5-hydroxytryptamine receptor 1D 1
16220969 10.1021/jm058225d 5-hydroxytryptamine receptor 1B 1
16220969 10.1021/jm058225d 5-hydroxytryptamine receptor 1D 1
15109634 10.1016/j.bmcl.2004.03.003 Cavia porcellus 1
15109634 10.1016/j.bmcl.2004.03.003 D(2) dopamine receptor 1
15109634 10.1016/j.bmcl.2004.03.003 Adrenergic receptor alpha-1 1
15109634 10.1016/j.bmcl.2004.03.003 Sodium-dependent serotonin transporter 1
15109634 10.1016/j.bmcl.2004.03.003 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine