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Compound Detail

CHEMBL2429890

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c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2429890
Phase Preclinical
Structure Type MOL
InChI Key VGYQUDBPYFLBLJ-PTCVETCVSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
2.65
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO2
MW 295.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.32

Activity Summary

Ki 12 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.82 7.82 15.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.77 7.77 17.0 1
Histamine H2 receptor
CHEMBL1941
 Ki 5.94 5.94 1157.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.7 5.7 1993.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.57 5.57 2685.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.51 5.51 3081.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.49 5.49 3256.0 1
Histamine H1 receptor
CHEMBL231
 Ki 5.38 5.38 4178.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.36 5.36 4414.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.22 5.22 6060.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.18 5.18 6528.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.13 5.13 7352.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 15.0 nM 7.82 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 23981939
Sigma non-opioid intracellular receptor 1 Ki = 17.0 nM 7.77 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939
Histamine H2 receptor Ki = 1157.0 nM 5.94 Inhibition of histamine H2 receptor (unknown origin) by PDSP assay 23981939
Sodium-dependent serotonin transporter Ki = 1993.0 nM 5.7 Displacement of [3H]-citalopram from human SERT expressed in HEK cell membranes 23981939
D(3) dopamine receptor Ki = 2685.0 nM 5.57 Inhibition of dopamine D3 receptor (unknown origin) by PDSP assay 23981939
Alpha-2C adrenergic receptor Ki = 3081.0 nM 5.51 Inhibition of adrenergic alpha2C receptor (unknown origin) by PDSP assay 23981939
Alpha-2B adrenergic receptor Ki = 3256.0 nM 5.49 Inhibition of adrenergic alpha2B receptor (unknown origin) by PDSP assay 23981939
Histamine H1 receptor Ki = 4178.0 nM 5.38 Inhibition of histamine H1 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M2 Ki = 4414.0 nM 5.36 Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay 23981939
5-hydroxytryptamine receptor 5A Ki = 6060.0 nM 5.22 Inhibition of 5-HT5A receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M4 Ki = 6528.0 nM 5.18 Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay 23981939
Sodium-dependent noradrenaline transporter Ki = 7352.0 nM 5.13 Displacement of [3H]-nisoxetine from human NET expressed in HEK cell membranes 23981939

Literature References

PubMed DOI Target Context # Activities
23981939 10.1016/j.bmc.2013.07.045 Unchecked 4
23981939 10.1016/j.bmc.2013.07.045 Histamine H4 receptor 1
23981939 10.1016/j.bmc.2013.07.045 Muscarinic acetylcholine receptor M1 1
23981939 10.1016/j.bmc.2013.07.045 Beta-1 adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 Beta-2 adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 Beta-3 adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 D(1A) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 D(2) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 D(4) dopamine receptor 1
23981939 10.1016/j.bmc.2013.07.045 GABA-A receptor; agonist GABA site 1
23981939 10.1016/j.bmc.2013.07.045 Histamine H3 receptor 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 7 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1A 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1B 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1D 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 1E 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 2A 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 2B 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 2C 1
23981939 10.1016/j.bmc.2013.07.045 5-hydroxytryptamine receptor 3A 1

Data from ChEMBL 36 via Core Engine