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Compound Detail

CHEMBL5074880

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CCNCc1ccc(Cl)c(-c2ccccc2OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5074880
Phase Preclinical
Structure Type MOL
InChI Key MNZKMXOYJBDBSR-UHFFFAOYSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

275.8
MW (Da)
4.13
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.89
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 C16H18ClNO
MW 275.78
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.59

Activity Summary

Ki 10 meas. best 8.03
EC50 2 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.03 8.015 9.3 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.72 7.72 19.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.35 7.35 45.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.68 6.68 210.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.66 6.66 220.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 6.12 6.115 758.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.08 6.08 840.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.04 6.04 910.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.85 5.85 1400.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 9.3 nM 8.03 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 10.0 nM 8.0 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 2B Ki = 19.0 nM 7.72 Binding affinity to 5-HT2BR (unknown origin) 34032427
5-hydroxytryptamine receptor 2C Ki = 45.0 nM 7.35 Binding affinity to 5-HT2CR (unknown origin) 34032427
5-hydroxytryptamine receptor 1B Ki = 210.0 nM 6.68 Binding affinity to 5-HT1BR (unknown origin) 34032427
5-hydroxytryptamine receptor 1D Ki = 220.0 nM 6.66 Binding affinity to 5-HT1DR (unknown origin) 34032427
5-hydroxytryptamine receptor 7 EC50 = 758.58 nM 6.12 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 770.0 nM 6.11 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 1A Ki = 840.0 nM 6.08 Binding affinity to 5-HT1AR (unknown origin) 34032427
5-hydroxytryptamine receptor 2A Ki = 910.0 nM 6.04 Binding affinity to 5-HT2AR (unknown origin) 34032427
5-hydroxytryptamine receptor 6 Ki = 1400.0 nM 5.85 Binding affinity to 5-HT6R (unknown origin) 34032427
5-hydroxytryptamine receptor 5A Ki = 1800.0 nM 5.75 Binding affinity to 5-HT5AR (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