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Compound Detail

CHEMBL5094493

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CCCN(CCC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5094493
Phase Preclinical
Structure Type MOL
InChI Key IOJLDPRGTSPRBT-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

345.9
MW (Da)
5.68
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28ClNO
MW 345.91
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.78

Activity Summary

Ki 8 meas. best 7.7
EC50 2 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.7 7.7 19.9 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.42 7.42 38.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.19 7.19 65.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.8 6.8 160.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.64 6.64 230.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.92 5.92 1200.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 5.86 5.855 1380.4 2
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 19.95 nM 7.7 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 20.0 nM 7.7 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 1D Ki = 38.0 nM 7.42 Binding affinity to 5-HT1DR (unknown origin) 34032427
5-hydroxytryptamine receptor 1A Ki = 65.0 nM 7.19 Binding affinity to 5-HT1AR (unknown origin) 34032427
5-hydroxytryptamine receptor 1B Ki = 160.0 nM 6.8 Binding affinity to 5-HT1BR (unknown origin) 34032427
5-hydroxytryptamine receptor 2B Ki = 230.0 nM 6.64 Binding affinity to 5-HT2BR (unknown origin) 34032427
5-hydroxytryptamine receptor 2A Ki = 1200.0 nM 5.92 Binding affinity to 5-HT2AR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 EC50 = 1380.38 nM 5.86 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 1400.0 nM 5.85 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 5A Ki = 2900.0 nM 5.54 Binding affinity to 5-HT5AR (unknown origin) 34032427

Literature References

PubMed DOI Target Context # Activities
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 7 8
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 1A 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 1B 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 1D 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 1E 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 2A 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 2B 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 2C 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 3A 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 5A 1
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine