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Compound Detail

CHEMBL4866412

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Fc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866412
Phase Preclinical
Structure Type MOL
InChI Key XBNNPPLRTCDVRJ-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
2.02
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.87
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 C14H17FN4
MW 260.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.69

Activity Summary

Ki 8 meas. best 7.65
IC50 2 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.65 7.645 22.4 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.18 6.18 656.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.08 6.08 839.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.08 6.08 841.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.84 5.84 1443.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.61 5.61 2439.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.61 5.61 2445.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.6 5.6 2536.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 22.39 nM 7.65 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 7 Ki = 23.0 nM 7.64 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 3A Ki = 656.0 nM 6.18 Binding affinity to 5HT3 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1A Ki = 839.0 nM 6.08 Binding affinity to 5HT1A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 6 Ki = 841.0 nM 6.08 Binding affinity to 5HT6 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 2B Ki = 1443.0 nM 5.84 Binding affinity to 5HT2B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 IC50 = 2445.0 nM 5.61 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 7 IC50 = 2454.71 nM 5.61 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 2A Ki = 2439.0 nM 5.61 Binding affinity to 5HT2A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1D Ki = 2536.0 nM 5.6 Binding affinity to 5HT1D receptor (unknown origin) 34519505

Literature References

PubMed DOI Target Context # Activities
34519505 10.1021/acs.jmedchem.1c01093 Unchecked 11
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