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Compound Detail

CHEMBL5436003

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CN1CCN(c2nc(N)nc(C(C)(C)[Se]c3ccc4ccccc4c3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436003
Phase Preclinical
Structure Type MOL
InChI Key AZEGGJUBCUBYAM-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
30
PK Parameters
18
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6Se
MW 441.44

Activity Summary

Ki 4 meas. best 7.85
IC50 2 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.85 7.85 14.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.46 7.46 35.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.87 5.87 1360.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.84 5.84 1449.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.45 5.45 3533.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.27 4.27 53200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 23.41 ng.hr.mL-1 Rattus norvegicus
CL 139.3 mL.min-1.kg-1 Rattus norvegicus
CL 47.5 mL.min-1.kg-1 Homo sapiens
Cmax 132.64 ng/g Rattus norvegicus
Cmax 127.4 ng/g Rattus norvegicus
Cmax 182.69 ng/g Rattus norvegicus
Cmax 33.56 ng/g Rattus norvegicus
Cmax 58.89 ng/g Rattus norvegicus
Cmax 79.2 nM Rattus norvegicus
MRT 1.4 hr Rattus norvegicus
MRT 1.184 hr Rattus norvegicus
MRT 1.097 hr Rattus norvegicus
MRT 1.804 hr Rattus norvegicus
MRT 1.612 hr Rattus norvegicus
MRT 0.795 hr Rattus norvegicus
T1/2 0.1087 hr -
T1/2 0.7328 hr Rattus norvegicus
T1/2 1.419 hr Rattus norvegicus
T1/2 1.578 hr Rattus norvegicus
T1/2 0.6895 hr Rattus norvegicus
T1/2 0.9773 hr Rattus norvegicus
T1/2 0.1483 hr Rattus norvegicus
T1/2 0.285 hr Homo sapiens
T1/2 1.144 hr Rattus norvegicus
Tmax 0.08333 hr Rattus norvegicus
Tmax 0.08333 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus
Tmax 0.08333 hr Rattus norvegicus
Tmax 0.3333 hr Rattus norvegicus
Tmax 0.08333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 14.0 nM 7.85 Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibi... 38190615
5-hydroxytryptamine receptor 2A Ki = 35.0 nM 7.46 Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) assessed a... 38190615
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1360.0 nM 5.87 Inhibition of hERG expressed in CHO cells at -90 mV holding potential by QPatch ... 38190615
5-hydroxytryptamine receptor 7 Ki = 1449.0 nM 5.84 Displacement of [3H]-5-CT from 5-HT7 receptor (unknown origin) assessed as inhib... 38190615
5-hydroxytryptamine receptor 1A Ki = 3533.0 nM 5.45 Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as... 38190615
SH-SY5Y IC50 = 53200.0 nM 4.27 Cytotoxicity against human SH-SY5Y cells assessed as inhibition of cell growth i... 38190615

Literature References

PubMed DOI Target Context # Activities
38190615 10.1021/acs.jmedchem.3c02148 ADMET 75
38190615 10.1021/acs.jmedchem.3c02148 Rattus norvegicus 18
38190615 10.1021/acs.jmedchem.3c02148 Unchecked 7
38190615 10.1021/acs.jmedchem.3c02148 SH-SY5Y 6
38190615 10.1021/acs.jmedchem.3c02148 No relevant target 2
38190615 10.1021/acs.jmedchem.3c02148 Homo sapiens 2
38190615 10.1021/acs.jmedchem.3c02148 5-hydroxytryptamine receptor 6 2
38190615 10.1021/acs.jmedchem.3c02148 Muscarinic acetylcholine receptor M1 1
38190615 10.1021/acs.jmedchem.3c02148 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38190615 10.1021/acs.jmedchem.3c02148 HEK293 1
38190615 10.1021/acs.jmedchem.3c02148 HepG2 1
38190615 10.1021/acs.jmedchem.3c02148 Glutamate NMDA receptor 1
38190615 10.1021/acs.jmedchem.3c02148 Cannabinoid receptor 1 1
38190615 10.1021/acs.jmedchem.3c02148 Adrenergic receptor alpha-2 1
38190615 10.1021/acs.jmedchem.3c02148 Histamine H3 receptor 1
38190615 10.1021/acs.jmedchem.3c02148 5-hydroxytryptamine receptor 7 1
38190615 10.1021/acs.jmedchem.3c02148 5-hydroxytryptamine receptor 2A 1
38190615 10.1021/acs.jmedchem.3c02148 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine