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Compound Detail

CHEMBL4874854

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Fc1ccccc1-c1n[nH]cc1N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874854
Phase Preclinical
Structure Type MOL
InChI Key LCJSVVCXJQEDOV-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
1.63
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15FN4
MW 246.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.56

Activity Summary

Ki 6 meas. best 7.1
IC50 2 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.1 7.095 79.4 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.33 6.33 469.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.15 6.15 713.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.71 5.71 1955.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.67 5.67 2127.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.26 5.26 5473.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 79.43 nM 7.1 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 7 Ki = 81.0 nM 7.09 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 1A Ki = 469.0 nM 6.33 Binding affinity to 5HT1A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 6 Ki = 713.0 nM 6.15 Binding affinity to 5HT6 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 3A Ki = 1955.0 nM 5.71 Binding affinity to 5HT3 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 2B Ki = 2127.0 nM 5.67 Binding affinity to 5HT2B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 IC50 = 5473.0 nM 5.26 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 7 IC50 = 5495.41 nM 5.26 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505

Literature References

PubMed DOI Target Context # Activities
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 7 6
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1B 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1D 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 1E 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 2A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 2B 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 2C 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 3A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 4 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 5A 1
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine