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Compound Detail

CHEMBL4290311

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

Basic Information

ChEMBL ID CHEMBL4290311
Phase Preclinical
Structure Type MOL
InChI Key HRYKMSOBBFZAAT-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
4.89
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32FN3O3
MW 477.58
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.90

Activity Summary

Ki 8 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.4 9.4 0.4 1
D(2) dopamine receptor
CHEMBL339
 Ki 8.08 8.08 8.4 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.92 7.92 12.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.53 7.53 29.5 1
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 7.47 7.47 33.7 1
Histamine H1 receptor
CHEMBL3943
 Ki 7.36 7.36 43.5 1
D(3) dopamine receptor
CHEMBL3138
 Ki 6.93 6.93 116.3 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.22 6.22 596.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.4 nM 9.4 Displacement of [3H]-ketanserine from serotonin 5-HT2A receptor in rat brain cor... 30383372
D(2) dopamine receptor Ki = 8.4 nM 8.08 Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogen... 30383372
5-hydroxytryptamine receptor 1A Ki = 12.0 nM 7.92 Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in rat brain corte... 30383372
5-hydroxytryptamine receptor 6 Ki = 29.46 nM 7.53 Displacement of [3H]-lysergic acid diethylamide from human serotonin 5-HT6 recep... 30383372
5-hydroxytryptamine receptor 2C Ki = 33.7 nM 7.47 Displacement of [3H]-mesulergine from serotonin 5-HT2C receptor in rat brain cer... 30383372
Histamine H1 receptor Ki = 43.5 nM 7.36 Displacement of [3H]-mepyramine from histamine H1 receptor in guinea pig cerebel... 30383372
D(3) dopamine receptor Ki = 116.32 nM 6.93 Displacement of [3H] 7-OH-DPAT from dopamine D3 receptor in rat olfactory tuberc... 30383372
Adrenergic receptor alpha-1 Ki = 596.0 nM 6.22 Displacement of [3H]-prazosin from alpha-1 adrenergic receptor in rat cerebral c... 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