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Compound Detail

CHEMBL81330

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Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL81330
Phase Preclinical
Structure Type MOL
InChI Key UKOCGOXTVCIACM-UHFFFAOYSA-N
18
Targets
35
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.65
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25FN2O
MW 340.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.27

Activity Summary

Ki 35 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 8.52 8.52 3.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.52 8.245 3.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.24 8.24 5.8 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.24 8.24 5.8 1
Unchecked
CHEMBL612545
 Ki 7.5 6.6692 31.4 12
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.42 7.42 38.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.42 7.42 38.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.16 7.16 69.6 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.92 6.92 120.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.87 6.87 134.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.85 6.85 140.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.8 6.8 160.0 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 6.74 6.74 181.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.7 6.245 199.0 4
D(3) dopamine receptor
CHEMBL234
 Ki 6.62 6.62 240.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 6.62 6.62 240.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.39 6.39 411.0 1
D(1A) dopamine receptor
CHEMBL265
 Ki 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 3.0 nM 8.52 Inhibition of human dopamine D4 receptor 28489950
D(4) dopamine receptor Ki = 3.0 nM 8.52 Binding affinity of [3H]spiperone towards Dopamine receptor D4 expressed in cult... 8691438
D(4) dopamine receptor Ki = 3.0 nM 8.52 Displacement of [3H]-nemonapride from human D4 receptor assessed as inhibition c... 33422983
Serotonin 2 (5-HT2) receptor Ki = 5.8 nM 8.24 Binding affinity of [3H]ketanserin towards 5-hydroxytryptamine 2 receptor in clo... 8691438
5-hydroxytryptamine receptor 2A Ki = 5.8 nM 8.24 Inhibition of serotonin 5-HT2 receptor (unknown origin) 28489950
D(4) dopamine receptor Ki = 10.47 nM 7.98 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
D(4) dopamine receptor Ki = 11.0 nM 7.96 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
Unchecked Ki = 31.4 nM 7.5 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V mutant in human HEK293T ce... 29051383
Unchecked Ki = 31.62 nM 7.5 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V mutant in human HEK293T ce... 29051383
Adrenergic receptor alpha-1 Ki = 38.0 nM 7.42 Percent inhibition against binding of [3H]prazosin to cloned mammalian Alpha-1 a... 8691438
Adrenergic receptor alpha-1 Ki = 38.0 nM 7.42 Inhibition of alpha1 adrenergic receptor (unknown origin) 28489950
5-hydroxytryptamine receptor 2B Ki = 69.6 nM 7.16 Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in CHO cells ... 20958049
5-hydroxytryptamine receptor 1A Ki = 120.0 nM 6.92 Binding affinity of [3H]-8-OH-DPAT towards 5-hydroxytryptamine 1A receptor in cl... 8691438
Unchecked Ki = 124.0 nM 6.91 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383
Unchecked Ki = 123.03 nM 6.91 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383
5-hydroxytryptamine receptor 1A Ki = 134.0 nM 6.87 Inhibition of serotonin 5-HT1A receptor (unknown origin) 28489950
Adrenergic receptor alpha-2 Ki = 140.0 nM 6.85 Percent inhibition against binding of [3H]prazosin to cloned mammalian Alpha-2 a... 8691438
D(2) dopamine receptor Ki = 160.0 nM 6.8 Binding affinity of [3H]U-86170 towards Dopamine receptor D2 in cloned mammalian... 8691438
Adrenergic receptor alpha-2 Ki = 181.0 nM 6.74 Inhibition of alpha2 adrenergic receptor (unknown origin) 28489950
D(2) dopamine receptor Ki = 199.0 nM 6.7 Inhibition of human dopamine D2 receptor 28489950

Literature References

PubMed DOI Target Context # Activities
29051383 10.1126/science.aan5468 Unchecked 12
29051383 10.1126/science.aan5468 D(4) dopamine receptor 2
36098685 10.1021/acs.jmedchem.2c00840 Unchecked 2
36098685 10.1021/acs.jmedchem.2c00840 U-251 2
36098685 10.1021/acs.jmedchem.2c00840 T98G 2
29051383 10.1126/science.aan5468 D(2) dopamine receptor 2
28489950 10.1021/acs.jmedchem.7b00151 D(2) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 Adrenergic receptor alpha-2 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 2A 1
28489950 10.1021/acs.jmedchem.7b00151 5-hydroxytryptamine receptor 1A 1
28489950 10.1021/acs.jmedchem.7b00151 D(3) dopamine receptor 1
8691438 10.1021/jm960084f D(1A) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 D(1A) dopamine receptor 1
20958049 10.1021/jm100600y 5-hydroxytryptamine receptor 2B 1
8691438 10.1021/jm960084f Adrenergic receptor alpha-2 1
8691438 10.1021/jm960084f Adrenergic receptor alpha-1 1
8691438 10.1021/jm960084f Serotonin 2 (5-HT2) receptor 1
8691438 10.1021/jm960084f 5-hydroxytryptamine receptor 1A 1
8691438 10.1021/jm960084f D(4) dopamine receptor 1
8691438 10.1021/jm960084f D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine