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Compound Detail

CHEMBL22778

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CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22778
Phase Preclinical
Structure Type MOL
InChI Key FNKBVTBXFLSTPB-LBPRGKRZSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
3.51
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.88
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 C16H24FNO
MW 265.37
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.61

Activity Summary

Ki 14 meas. best 7.61
Kd 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.61 7.2083 24.8 6
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 7.6 7.6 25.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.06 7.06 87.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.4 6.2733 400.0 3
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 5.5 5.5 3180.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.42 5.42 3760.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.22 5.22 6080.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 24.8 nM 7.61 Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) recepto... 8831769
5-hydroxytryptamine receptor 1A Kd = 25.12 nM 7.6 Binding affinity to 5HT1A receptor 19754201
5-hydroxytryptamine receptor 1A Ki = 46.0 nM 7.34 Binding affinity was evaluated against 5-hydroxytryptamine 1A receptor on rat hi... 9667967
5-hydroxytryptamine receptor 1A Ki = 46.0 nM 7.34 Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A recept... 9111299
5-hydroxytryptamine receptor 1A Ki = 52.0 nM 7.28 Binding affinity towards 5-hydroxytryptamine 1A receptor sites in cortical membr... 2140413
5-hydroxytryptamine receptor 1A Ki = 52.0 nM 7.28 Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A recept... 9111299
5-hydroxytryptamine receptor 1A Ki = 87.0 nM 7.06 Binding affinity was measured on cloned Human 5-hydroxytryptamine 1A receptor wh... 10753471
5-hydroxytryptamine receptor 1A Ki = 400.0 nM 6.4 Binding affinity towards 5-hydroxytryptamine 1A receptor sites, in rat striatum ... 2140413
D(2) dopamine receptor Ki = 400.0 nM 6.4 In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using... 9111299
D(2) dopamine receptor Ki = 614.0 nM 6.21 Binding affinity was evaluated against Dopamine receptor D2 on rat striatum usin... 9667967
D(2) dopamine receptor Ki = 614.0 nM 6.21 In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using... 9111299
5-hydroxytryptamine receptor 7 Ki = 3180.0 nM 5.5 Binding affinity against Rat 5-hydroxytryptamine 7 receptor using [3H]5-HT 10753471
D(2) dopamine receptor Ki = 3760.0 nM 5.42 Binding affinity was measured on cloned Human D2A Receptor which is labeled by [... 10753471
Adrenergic receptor alpha-1 Ki = 6080.0 nM 5.22 Binding affinity was evaluated against Alpha-1 adrenergic receptor on rat cortex... 9667967
Adrenergic receptor alpha-1 Ki = 6080.0 nM 5.22 In vitro radioligand binding assay on adrenaline Alpha-1 adrenergic receptor of ... 9111299

Literature References

PubMed DOI Target Context # Activities
9667967 10.1021/jm9707840 Rattus norvegicus 6
8831769 10.1021/jm960329o 5-hydroxytryptamine receptor 1A 6
7506312 10.1021/jm00078a012 Rattus norvegicus 4
9111299 10.1021/jm960760d D(2) dopamine receptor 2
9667967 10.1021/jm9707840 5-hydroxytryptamine receptor 1A 2
9111299 10.1021/jm960760d 5-hydroxytryptamine receptor 1A 2
2140413 10.1021/jm00168a002 Aromatic-L-amino-acid decarboxylase 2
2140413 10.1021/jm00168a002 5-hydroxytryptamine receptor 1A 2
2140413 10.1021/jm00168a002 Rattus norvegicus 2
9667967 10.1021/jm9707840 Dopamine D2 receptor and serotonin 1a receptor 1
19754201 10.1021/jm901096y 5-hydroxytryptamine receptor 1A 1
9111299 10.1021/jm960760d Adrenergic receptor alpha-1 1
9667967 10.1021/jm9707840 Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
9667967 10.1021/jm9707840 D(2) dopamine receptor 1
9667967 10.1021/jm9707840 Adrenergic receptor alpha-1 1
10753471 10.1021/jm9911433 D(2) dopamine receptor 1
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 1A 1
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine