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Compound Detail

CHEMBL4858338

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Clc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858338
Phase Preclinical
Structure Type MOL
InChI Key RGVBFCBKZDWNNA-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

262.7
MW (Da)
2.14
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 C13H15ClN4
MW 262.74
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.41

Activity Summary

Ki 8 meas. best 7.64
IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.64 7.635 23.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 7.12 7.12 75.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.92 6.92 121.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.59 6.59 258.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.16 6.16 685.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 6.05 6.05 888.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.75 5.75 1789.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.54 5.54 2883.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 7 Ki = 23.44 nM 7.63 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 6 Ki = 75.0 nM 7.12 Binding affinity to 5HT6 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1A Ki = 121.0 nM 6.92 Binding affinity to 5HT1A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 2B Ki = 258.0 nM 6.59 Binding affinity to 5HT2B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 5A Ki = 685.0 nM 6.16 Binding affinity to 5HT5A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 IC50 = 888.0 nM 6.05 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 7 IC50 = 891.25 nM 6.05 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 3A Ki = 1789.0 nM 5.75 Binding affinity to 5HT3 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 2A Ki = 2883.0 nM 5.54 Binding affinity to 5HT2A receptor (unknown origin) 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