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Compound Detail

CHEMBL4283548

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O=C1CCc2cc(CCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283548
Phase Preclinical
Structure Type MOL
InChI Key UIXQJBAAWGMZKH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
5.00
ALogP
4
HBA
0
HBD
49.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30FN3O2
MW 447.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.15

Activity Summary

Ki 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 8.0 8.0 9.9 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.93 7.93 11.7 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.75 7.75 17.7 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.71 7.71 19.3 1
D(3) dopamine receptor
CHEMBL3138
 Ki 7.26 7.26 54.9 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.0 7.0 99.3 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 6.27 6.27 539.9 1
Histamine H1 receptor
CHEMBL3943
 Ki 6.15 6.15 711.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 9.9 nM 8.0 Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogen... 30383372
5-hydroxytryptamine receptor 1A Ki = 11.7 nM 7.93 Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain corte... 30383372
5-hydroxytryptamine receptor 6 Ki = 17.7 nM 7.75 Displacement of [3H]-lysergic acid diethylamide from human serotonin 5-HT6 recep... 30383372
5-hydroxytryptamine receptor 2A Ki = 19.3 nM 7.71 Displacement of [3H]-ketanserine from serotonin 5-HT2A receptor in rat brain cor... 30383372
D(3) dopamine receptor Ki = 54.9 nM 7.26 Displacement of [3H] 7-OH-DPAT from dopamine D3 receptor in rat olfactory tuberc... 30383372
Adrenergic receptor alpha-1 Ki = 99.3 nM 7.0 Displacement of [3H]-prazosin from alpha-1 adrenergic receptor in rat cerebral c... 30383372
5-hydroxytryptamine receptor 2C Ki = 539.9 nM 6.27 Displacement of [3H]-mesulergine from serotonin 5-HT2C receptor in rat brain cer... 30383372
Histamine H1 receptor Ki = 711.7 nM 6.15 Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebel... 30383372

Literature References

PubMed DOI Target Context # Activities
30383372 10.1021/acs.jmedchem.8b01096 D(2) dopamine receptor 1
30383372 10.1021/acs.jmedchem.8b01096 5-hydroxytryptamine receptor 1A 1
30383372 10.1021/acs.jmedchem.8b01096 5-hydroxytryptamine receptor 2A 1
30383372 10.1021/acs.jmedchem.8b01096 Histamine H1 receptor 1
30383372 10.1021/acs.jmedchem.8b01096 5-hydroxytryptamine receptor 2C 1
30383372 10.1021/acs.jmedchem.8b01096 Adrenergic receptor alpha-1 1
30383372 10.1021/acs.jmedchem.8b01096 5-hydroxytryptamine receptor 6 1
30383372 10.1021/acs.jmedchem.8b01096 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine