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Compound Detail

CHEMBL4852622

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Cc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852622
Phase Preclinical
Structure Type MOL
InChI Key DRCWJTXHIZFXIO-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
1.79
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.84
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 C14H18N4
MW 242.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.26

Activity Summary

Ki 8 meas. best 7.6
IC50 2 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.6 7.585 25.1 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.93 6.93 118.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.49 6.49 325.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.35 6.35 447.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.18 6.18 653.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.91 5.91 1223.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.86 5.86 1378.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.79 5.79 1621.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 25.12 nM 7.6 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 7 Ki = 27.0 nM 7.57 Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK2... 34519505
5-hydroxytryptamine receptor 1A Ki = 118.0 nM 6.93 Binding affinity to 5HT1A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1D Ki = 325.0 nM 6.49 Binding affinity to 5HT1D receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 2B Ki = 447.0 nM 6.35 Binding affinity to 5HT2B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 6 Ki = 653.0 nM 6.18 Binding affinity to 5HT6 receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 5A Ki = 1223.0 nM 5.91 Binding affinity to 5HT5A receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 1B Ki = 1378.0 nM 5.86 Binding affinity to 5HT1B receptor (unknown origin) 34519505
5-hydroxytryptamine receptor 7 IC50 = 1624.0 nM 5.79 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 34519505
5-hydroxytryptamine receptor 7 IC50 = 1621.81 nM 5.79 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