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Compound Detail

CHEMBL5074190

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

Basic Information

ChEMBL ID CHEMBL5074190
Phase Preclinical
Structure Type MOL
InChI Key BBZITZYOZCKXED-UHFFFAOYSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

289.8
MW (Da)
4.12
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClNO
MW 289.81
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.48

Activity Summary

Ki 10 meas. best 8.6
EC50 4 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.6 8.6 2.5 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 7.25 7.165 56.0 4
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.13 7.13 74.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.07 7.07 86.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.6 6.6 250.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.55 6.55 280.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.55 6.55 280.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.42 6.42 380.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.0 6.0 1000.0 1
5-hydroxytryptamine receptor 1E
CHEMBL2182
 Ki 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 2.512 nM 8.6 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 2.5 nM 8.6 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 EC50 = 56.23 nM 7.25 Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 56.0 nM 7.25 Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressi... 34032427
5-hydroxytryptamine receptor 1B Ki = 74.0 nM 7.13 Binding affinity to 5-HT1BR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 EC50 = 83.18 nM 7.08 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 84.0 nM 7.08 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 1D Ki = 86.0 nM 7.07 Binding affinity to 5-HT1DR (unknown origin) 34032427
5-hydroxytryptamine receptor 2A Ki = 250.0 nM 6.6 Binding affinity to 5-HT2AR (unknown origin) 34032427
5-hydroxytryptamine receptor 1A Ki = 280.0 nM 6.55 Binding affinity to 5-HT1AR (unknown origin) 34032427
5-hydroxytryptamine receptor 2B Ki = 280.0 nM 6.55 Binding affinity to 5-HT2BR (unknown origin) 34032427
5-hydroxytryptamine receptor 5A Ki = 380.0 nM 6.42 Binding affinity to 5-HT5AR (unknown origin) 34032427
5-hydroxytryptamine receptor 6 Ki = 1000.0 nM 6.0 Binding affinity to 5-HT6R (unknown origin) 34032427
5-hydroxytryptamine receptor 1E Ki = 2200.0 nM 5.66 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