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Compound Detail

CHEMBL4205349

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Cc1nn(C)c(C)c1-c1cccc(CCN(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205349
Phase Preclinical
Structure Type MOL
InChI Key MFUWRMRKXKCSPL-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
2.81
ALogP
3
HBA
0
HBD
21.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N3
MW 257.38
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.13

Activity Summary

Ki 8 meas. best 8.89
EC50 4 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.89 8.6967 1.3 6
5-hydroxytryptamine receptor 7
CHEMBL3155
 EC50 7.68 7.38 20.9 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.16 6.16 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 1.288 nM 8.89 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 1.3 nM 8.89 Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) t... 34032427
5-hydroxytryptamine receptor 7 Ki = 2.5 nM 8.6 Binding affinity to 5-HT7 receptor (unknown origin) 29767995
5-hydroxytryptamine receptor 7 Ki = 2.5 nM 8.6 Antagonist activity at 5-HT7 receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 7 Ki = 2.5 nM 8.6 Displacement of [3H]LSD from human recombinant 5-HT7 receptor after 120 mins by ... 30568756
5-hydroxytryptamine receptor 7 Ki = 2.5 nM 8.6 Binding affinity to human 5-HT7 receptor expressed in HEK293F cells assessed as ... 35939391
5-hydroxytryptamine receptor 7 EC50 = 20.89 nM 7.68 Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 21.0 nM 7.68 Agonist activity at 5-HT7R (unknown origin) transfected in HEK293 cells expressi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 83.18 nM 7.08 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 7 EC50 = 83.0 nM 7.08 Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-medi... 34032427
5-hydroxytryptamine receptor 1A Ki = 700.0 nM 6.16 Antagonist activity at 5-HT1A receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 1A Ki = 700.0 nM 6.16 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor after 60 mi... 30568756

Literature References

PubMed DOI Target Context # Activities
34032427 10.1021/acs.jmedchem.1c00110 5-hydroxytryptamine receptor 7 8
29767995 10.1021/acs.jmedchem.7b01898 5-hydroxytryptamine receptor 7 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 7 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 1A 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 7 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 6 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 5A 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 2A 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 1A 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine