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Compound Detail

CHEMBL5093342

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CCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093342
Phase Preclinical
Structure Type MOL
InChI Key QYZBESMYSKJSRB-UHFFFAOYSA-N
Parent Compound CHEMBL5095971
Active Moiety CHEMBL5095971
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

303.8
MW (Da)
4.56
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.76
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 C18H23Cl2NO
MW 340.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.44

Activity Summary

Ki 8 meas. best 8.07
EC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.07 8.065 8.5 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.39 7.39 41.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.85 6.85 140.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.77 6.77 170.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.62 6.62 240.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.6 6.6 250.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.22 6.22 600.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 6.0 5.99 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 8.511 nM 8.07 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 8.7 nM 8.06 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 1D Ki = 41.0 nM 7.39 Binding affinity to 5-HT1DR (unknown origin) 34032427
5-hydroxytryptamine receptor 1A Ki = 140.0 nM 6.85 Binding affinity to 5-HT1AR (unknown origin) 34032427
5-hydroxytryptamine receptor 2B Ki = 170.0 nM 6.77 Binding affinity to 5-HT2BR (unknown origin) 34032427
5-hydroxytryptamine receptor 5A Ki = 240.0 nM 6.62 Binding affinity to 5-HT5AR (unknown origin) 34032427
5-hydroxytryptamine receptor 1B Ki = 250.0 nM 6.6 Binding affinity to 5-HT1BR (unknown origin) 34032427
5-hydroxytryptamine receptor 2A Ki = 600.0 nM 6.22 Binding affinity to 5-HT2AR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 EC50 = 1000.0 nM 6.0 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 1047.13 nM 5.98 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 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
34032427 10.1021/acs.jmedchem.1c00110 Unchecked 1

Data from ChEMBL 36 via Core Engine