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Compound Detail

CHEMBL4877051

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COc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877051
Phase Preclinical
Structure Type MOL
InChI Key LOGYUXUBXWIFBI-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
1.49
ALogP
4
HBA
2
HBD
53.2
PSA (Ų)
0.88
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 C14H18N4O
MW 258.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.06

Activity Summary

Ki 6 meas. best 7.31
IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.31 7.31 49.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.9 6.9 126.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.55 6.55 279.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.99 5.99 1018.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.88 5.88 1332.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.4 5.4 3977.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 49.0 nM 7.31 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 7 Ki = 48.98 nM 7.31 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 1A Ki = 126.0 nM 6.9 Binding affinity to 5HT1A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 6 Ki = 279.0 nM 6.55 Binding affinity to 5HT6 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1B Ki = 1018.0 nM 5.99 Binding affinity to 5HT1B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 2B Ki = 1332.0 nM 5.88 Binding affinity to 5HT2B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 IC50 = 3977.0 nM 5.4 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 7 IC50 = 3981.07 nM 5.4 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