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Compound Detail

CHEMBL279841

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COc1ccccc1N1CCN(CCCCN2C(=O)CCC2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279841
Phase Preclinical
Structure Type MOL
InChI Key MQHOGPLXAXSQAJ-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
1.75
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O3
MW 345.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.28

Activity Summary

Ki 9 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.19 8.19 6.4 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.19 8.19 6.4 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.92 7.92 11.9 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.05 7.05 90.0 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.05 7.05 90.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.31 6.31 490.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.82 5.82 1510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 6.4 nM 8.19 Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippo... 8676348
5-hydroxytryptamine receptor 1A Ki = 6.4 nM 8.19 In vitro ability to displace the radioligand [3H]-OH-DPAT from binding to rat 5-... 15501057
5-hydroxytryptamine receptor 1A Ki = 6.4 nM 8.19 Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippoca... 17321139
5-hydroxytryptamine receptor 1A Ki = 6.4 nM 8.19 Binding affinity to 5-HT1A receptor (unknown origin) 34710746
Adrenergic receptor alpha-1 Ki = 11.9 nM 7.92 Alpha-1 adrenergic receptor binding affinity of the compound, value taken from l... 11405649
5-hydroxytryptamine receptor 7 Ki = 90.0 nM 7.05 In vitro ability to displace the radioligand [3H]5-CT from binding to rat 5-hydr... 15501057
5-hydroxytryptamine receptor 7 Ki = 90.0 nM 7.05 Binding affinity to 5-HT7 receptor (unknown origin) 34710746
D(2) dopamine receptor Ki = 490.0 nM 6.31 Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal memb... 17321139
5-hydroxytryptamine receptor 2A Ki = 1510.0 nM 5.82 Displacement of [3H]ketanserin from serotonin 5HT2A receptor in rat brain cortex 17321139

Literature References

PubMed DOI Target Context # Activities
18033297 10.1038/nature05991 Caenorhabditis elegans 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
8676348 10.1021/jm950662c 5-hydroxytryptamine receptor 1A 1
11405649 10.1021/jm010821u Adrenergic receptor alpha-1 1
15501057 10.1016/j.bmcl.2004.09.029 5-hydroxytryptamine receptor 7 1
15501057 10.1016/j.bmcl.2004.09.029 5-hydroxytryptamine receptor 1A 1
17321139 10.1016/j.bmc.2007.02.018 5-hydroxytryptamine receptor 1A 1
17321139 10.1016/j.bmc.2007.02.018 5-hydroxytryptamine receptor 2A 1
17321139 10.1016/j.bmc.2007.02.018 D(2) dopamine receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
34710746 10.1016/j.ejmech.2021.113931 5-hydroxytryptamine receptor 1A 1
34710746 10.1016/j.ejmech.2021.113931 5-hydroxytryptamine receptor 7 1

Data from ChEMBL 36 via Core Engine