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Compound Detail

CHEMBL4856702

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Fc1cccc(-c2n[nH]cc2N2CCNCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856702
Phase Preclinical
Structure Type MOL
InChI Key GEFRGFSOXCXXSZ-UHFFFAOYSA-N
8
Targets
11
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 -1.71

Activity Summary

Ki 9 meas. best 7.38
IC50 2 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.38 7.38 42.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.33 7.33 46.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.24 7.24 58.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.79 6.79 162.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.67 6.67 215.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.04 6.04 911.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.95 5.95 1120.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.74 5.74 1819.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.63 5.63 2319.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 42.0 nM 7.38 Binding affinity to 5HT2C receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 Ki = 47.0 nM 7.33 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 7 Ki = 46.77 nM 7.33 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 1A Ki = 58.0 nM 7.24 Binding affinity to 5HT1A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 6 Ki = 162.0 nM 6.79 Binding affinity to 5HT6 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 2B Ki = 215.0 nM 6.67 Binding affinity to 5HT2B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1D Ki = 911.0 nM 6.04 Binding affinity to 5HT1D receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 2A Ki = 1120.0 nM 5.95 Binding affinity to 5HT2A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1B Ki = 1819.0 nM 5.74 Binding affinity to 5HT1B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 IC50 = 2319.0 nM 5.63 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 7 IC50 = 2344.23 nM 5.63 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