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Compound Detail

CHEMBL5094680

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CCCCNCc1ccc(Cl)c(-c2ccccc2OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5094680
Phase Preclinical
Structure Type MOL
InChI Key PKQCAZLGEGUDLP-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

303.8
MW (Da)
4.91
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.73
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 C18H22ClNO
MW 303.83
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.69

Activity Summary

Ki 9 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.82 7.82 15.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.28 7.28 52.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.62 6.62 240.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.55 6.55 280.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.51 6.51 310.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.5 6.5 320.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.44 6.44 360.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 15.0 nM 7.82 Binding affinity to 5-HT2BR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 Ki = 52.48 nM 7.28 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 52.0 nM 7.28 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 6 Ki = 240.0 nM 6.62 Binding affinity to 5-HT6R (unknown origin) 34032427
5-hydroxytryptamine receptor 2A Ki = 280.0 nM 6.55 Binding affinity to 5-HT2AR (unknown origin) 34032427
5-hydroxytryptamine receptor 2C Ki = 310.0 nM 6.51 Binding affinity to 5-HT2CR (unknown origin) 34032427
5-hydroxytryptamine receptor 1A Ki = 320.0 nM 6.5 Binding affinity to 5-HT1AR (unknown origin) 34032427
5-hydroxytryptamine receptor 5A Ki = 360.0 nM 6.44 Binding affinity to 5-HT5AR (unknown origin) 34032427
5-hydroxytryptamine receptor 1D Ki = 2000.0 nM 5.7 Binding affinity to 5-HT1DR (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