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Compound Detail

CHEMBL4863036

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COc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863036
Phase Preclinical
Structure Type MOL
InChI Key CVHZKPJZRQJCSF-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
1.89
ALogP
4
HBA
2
HBD
53.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N4O
MW 272.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 6.83
IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.83 6.83 147.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.01 6.01 973.0 1
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.91 5.91 1230.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.8 5.8 1569.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.73 5.73 1859.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.52 5.52 3026.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 148.0 nM 6.83 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 7 Ki = 147.91 nM 6.83 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 1A Ki = 973.0 nM 6.01 Binding affinity to 5HT1A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 3A Ki = 1230.0 nM 5.91 Binding affinity to 5HT3 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 IC50 = 1569.0 nM 5.8 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 7 IC50 = 1584.89 nM 5.8 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 2B Ki = 1859.0 nM 5.73 Binding affinity to 5HT2B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1D Ki = 3026.0 nM 5.52 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