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Compound Detail

CHEMBL5084249

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CCN(CC)CCc1ccc(Cl)c(-c2ccccc2OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084249
Phase Preclinical
Structure Type MOL
InChI Key RLRMORAXFGAGTG-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

317.9
MW (Da)
4.90
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24ClNO
MW 317.86
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.78

Activity Summary

Ki 9 meas. best 8.08
EC50 2 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 8.08 8.08 8.4 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.6 7.6 25.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.08 7.08 84.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.8 6.8 160.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.5 6.5 320.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.17 6.17 680.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 5.73 5.725 1862.1 2
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.68 5.68 2100.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 8.4 nM 8.08 Binding affinity to 5-HT1DR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 Ki = 25.12 nM 7.6 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 25.0 nM 7.6 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 1A Ki = 84.0 nM 7.08 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 = 320.0 nM 6.5 Binding affinity to 5-HT2BR (unknown origin) 34032427
5-hydroxytryptamine receptor 2A Ki = 680.0 nM 6.17 Binding affinity to 5-HT2AR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 EC50 = 1862.09 nM 5.73 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 1900.0 nM 5.72 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 5A Ki = 2100.0 nM 5.68 Binding affinity to 5-HT5AR (unknown origin) 34032427
5-hydroxytryptamine receptor 1E Ki = 6700.0 nM 5.17 Binding affinity to 5-HT1ER (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