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Compound Detail

CHEMBL3409035

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NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409035
Phase Preclinical
Structure Type MOL
InChI Key IJROQVYQUCVUHW-LJAQVGFWSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

496.7
MW (Da)
4.08
ALogP
4
HBA
1
HBD
69.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N4O2
MW 496.66
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.90

Activity Summary

Ki 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.22 7.7233 6.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.18 7.18 66.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.78 6.78 166.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.23 6.23 594.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 6.0 nM 8.22 Agonist activity at human 5HT7 receptor expressed in HEK293 cells assessed as cA... 25555143
5-hydroxytryptamine receptor 7 Ki = 12.0 nM 7.92 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells aft... 25555143
5-hydroxytryptamine receptor 1A Ki = 66.0 nM 7.18 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cel... 25555143
5-hydroxytryptamine receptor 7 Ki = 94.0 nM 7.03 Antagonist activity at human 5HT7 receptor expressed in HEK293 cells assessed as... 25555143
5-hydroxytryptamine receptor 2A Ki = 166.0 nM 6.78 Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 ce... 25555143
5-hydroxytryptamine receptor 6 Ki = 594.0 nM 6.23 Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells afte... 25555143

Literature References

PubMed DOI Target Context # Activities
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 1A 3
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 7 3
25555143 10.1016/j.ejmech.2014.12.041 Unchecked 2
25555143 10.1016/j.ejmech.2014.12.041 Mus musculus 2
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 6 1
25555143 10.1016/j.ejmech.2014.12.041 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine