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Compound Detail

CHEMBL5083607

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COc1ccccc1-c1cc(C2CCN(C)C2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083607
Phase Preclinical
Structure Type MOL
InChI Key MQLWANLDQKRYQY-UHFFFAOYSA-N
10
Targets
15
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

301.8
MW (Da)
4.43
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20ClNO
MW 301.82
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.49

Activity Summary

Ki 11 meas. best 7.92
EC50 4 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.92 7.92 12.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.72 7.72 19.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.52 7.52 30.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.77 6.77 170.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.7 6.7 200.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.38 6.38 420.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 6.25 6.22 560.0 4
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.04 6.04 920.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.92 5.92 1200.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1B Ki = 12.0 nM 7.92 Binding affinity to 5-HT1BR (unknown origin) 34032427
5-hydroxytryptamine receptor 1D Ki = 19.0 nM 7.72 Binding affinity to 5-HT1DR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 Ki = 30.2 nM 7.52 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 30.0 nM 7.52 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 2B Ki = 170.0 nM 6.77 Binding affinity to 5-HT2BR (unknown origin) 34032427
5-hydroxytryptamine receptor 1A Ki = 200.0 nM 6.7 Binding affinity to 5-HT1AR (unknown origin) 34032427
5-hydroxytryptamine receptor 3A Ki = 420.0 nM 6.38 Binding affinity to 5-HT3R (unknown origin) 34032427
5-hydroxytryptamine receptor 7 EC50 = 562.34 nM 6.25 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 560.0 nM 6.25 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 645.65 nM 6.19 Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 650.0 nM 6.19 Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressi... 34032427
5-hydroxytryptamine receptor 2C Ki = 920.0 nM 6.04 Binding affinity to 5-HT2CR (unknown origin) 34032427
5-hydroxytryptamine receptor 5A Ki = 1000.0 nM 6.0 Binding affinity to 5-HT5AR (unknown origin) 34032427
5-hydroxytryptamine receptor 2A Ki = 1200.0 nM 5.92 Binding affinity to 5-HT2AR (unknown origin) 34032427
5-hydroxytryptamine receptor 1E Ki = 4100.0 nM 5.39 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 Unchecked 5
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