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Compound Detail

CHEMBL5081379

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CCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081379
Phase Preclinical
Structure Type MOL
InChI Key CWLJQCPGPBYWFX-UHFFFAOYSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

289.8
MW (Da)
4.52
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
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 -0.70

Activity Summary

Ki 10 meas. best 8.2
EC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.2 8.185 6.3 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.92 7.92 12.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.92 6.92 120.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.7 6.7 200.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.66 6.66 220.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.38 6.38 420.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.19 6.19 640.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.17 6.17 670.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 5.93 5.925 1174.9 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 6.31 nM 8.2 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 6.8 nM 8.17 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 2B Ki = 12.0 nM 7.92 Binding affinity to 5-HT2BR (unknown origin) 34032427
5-hydroxytryptamine receptor 5A Ki = 120.0 nM 6.92 Binding affinity to 5-HT5AR (unknown origin) 34032427
5-hydroxytryptamine receptor 2C Ki = 200.0 nM 6.7 Binding affinity to 5-HT2CR (unknown origin) 34032427
5-hydroxytryptamine receptor 1D Ki = 220.0 nM 6.66 Binding affinity to 5-HT1DR (unknown origin) 34032427
5-hydroxytryptamine receptor 1A Ki = 420.0 nM 6.38 Binding affinity to 5-HT1AR (unknown origin) 34032427
5-hydroxytryptamine receptor 1B Ki = 640.0 nM 6.19 Binding affinity to 5-HT1BR (unknown origin) 34032427
5-hydroxytryptamine receptor 2A Ki = 670.0 nM 6.17 Binding affinity to 5-HT2AR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 EC50 = 1174.9 nM 5.93 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 1200.0 nM 5.92 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 6 Ki = 3500.0 nM 5.46 Binding affinity to 5-HT6R (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