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Compound Detail

CHEMBL4854605

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Clc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854605
Phase Preclinical
Structure Type MOL
InChI Key GQPFOKFRIDVKLE-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

276.8
MW (Da)
2.53
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.89
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 C14H17ClN4
MW 276.77
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.41

Activity Summary

Ki 7 meas. best 7.8
IC50 4 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.8 7.8 15.8 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.3 6.3 498.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.2 6.2 629.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.0 6.0 988.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.96 5.96 1088.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.91 5.91 1233.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.63 5.12 2329.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 16.0 nM 7.8 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 7 Ki = 15.85 nM 7.8 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 3A Ki = 498.0 nM 6.3 Binding affinity to 5HT3 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1A Ki = 629.0 nM 6.2 Binding affinity to 5HT1A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 2B Ki = 988.0 nM 6.0 Binding affinity to 5HT2B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 6 Ki = 1088.0 nM 5.96 Binding affinity to 5HT6 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1D Ki = 1233.0 nM 5.91 Binding affinity to 5HT1D receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 IC50 = 2329.0 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
5-hydroxytryptamine receptor 7 IC50 = 24547.09 nM 4.61 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 7 IC50 = 24510.0 nM 4.61 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 Unchecked 11
34519505 10.1021/acs.jmedchem.1c01093 5-hydroxytryptamine receptor 7 8
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