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Compound Detail

CHEMBL1643900

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Fc1cccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643900
Phase Preclinical
Structure Type MOL
InChI Key FZIIBLBHXXRTMG-RAOGCBAWSA-N
14
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.10
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.90
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 C19H22FN
MW 283.39
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.22

Activity Summary

Ki 28 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.22 8.22 6.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.72 7.45 19.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.15 6.15 705.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.86 5.86 1395.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.77 5.77 1684.0 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.74 5.74 1827.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.64 5.64 2287.0 2
Histamine H1 receptor
CHEMBL231
 Ki 5.62 5.62 2376.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.44 5.44 3623.0 2
Histamine H2 receptor
CHEMBL1941
 Ki 5.35 5.35 4423.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.28 5.28 5215.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.22 5.22 6022.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.16 5.16 6983.0 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.12 5.12 7609.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 6.0 nM 8.22 Displacement of [3H]-DTG from sigma-2 receptor in rat PC12 cells 23981939
Unchecked Ki = 6.0 nM 8.22 Displacement of [3H]-ditolyl guanidine from sigma 2 receptor in rat PC12 cells 21146989
Sigma non-opioid intracellular receptor 1 Ki = 19.0 nM 7.72 Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat PC12 cells 21146989
Sigma non-opioid intracellular receptor 1 Ki = 66.0 nM 7.18 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939
Muscarinic acetylcholine receptor M4 Ki = 705.0 nM 6.15 Inhibition of muscarinic M4 receptor 21146989
Muscarinic acetylcholine receptor M4 Ki = 705.0 nM 6.15 Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M3 Ki = 1395.0 nM 5.86 Inhibition of muscarinic M3 receptor 21146989
Muscarinic acetylcholine receptor M3 Ki = 1395.0 nM 5.86 Inhibition of muscarinic M3 receptor (unknown origin) by PDSP assay 23981939
Sodium-dependent dopamine transporter Ki = 1684.0 nM 5.77 Displacement of [3H]WIN-35428 form human DAT expressed in HEK cell membranes 21146989
Sodium-dependent dopamine transporter Ki = 1684.0 nM 5.77 Displacement of [3H]-WIN-35,428 from human DAT expressed in HEK cell membranes 23981939
Muscarinic acetylcholine receptor M5 Ki = 1827.0 nM 5.74 Inhibition of muscarinic M5 receptor 21146989
Muscarinic acetylcholine receptor M5 Ki = 1827.0 nM 5.74 Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay 23981939
Muscarinic acetylcholine receptor M2 Ki = 2287.0 nM 5.64 Inhibition of muscarinic M2 receptor 21146989
Muscarinic acetylcholine receptor M2 Ki = 2287.0 nM 5.64 Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay 23981939
Histamine H1 receptor Ki = 2376.0 nM 5.62 Inhibition of H1 receptor 21146989
Histamine H1 receptor Ki = 2376.0 nM 5.62 Inhibition of histamine H1 receptor (unknown origin) by PDSP assay 23981939
Sodium-dependent noradrenaline transporter Ki = 3623.0 nM 5.44 Displacement of [3H]nisoxetine from human NET expressed in HEK cells 21146989
Sodium-dependent noradrenaline transporter Ki = 3623.0 nM 5.44 Displacement of [3H]-nisoxetine from human NET expressed in HEK cell membranes 23981939
Histamine H2 receptor Ki = 4423.0 nM 5.35 Inhibition of H2 receptor 21146989
Histamine H2 receptor Ki = 4423.0 nM 5.35 Inhibition of histamine H2 receptor (unknown origin) by PDSP assay 23981939

Literature References

PubMed DOI Target Context # Activities
23981939 10.1016/j.bmc.2013.07.045 RAW264.7 4
23981939 10.1016/j.bmc.2013.07.045 Unchecked 4
21146989 10.1016/j.bmcl.2010.11.075 Unchecked 3
21146989 10.1016/j.bmcl.2010.11.075 5-hydroxytryptamine receptor 2A 1
21146989 10.1016/j.bmcl.2010.11.075 Alpha-1D adrenergic receptor 1
21146989 10.1016/j.bmcl.2010.11.075 Alpha-1B adrenergic receptor 1
23981939 10.1016/j.bmc.2013.07.045 Histamine H2 receptor 1
21146989 10.1016/j.bmcl.2010.11.075 Alpha-2C adrenergic receptor 1
21146989 10.1016/j.bmcl.2010.11.075 Alpha-2B adrenergic receptor 1
21146989 10.1016/j.bmcl.2010.11.075 Sodium-dependent serotonin transporter 1
21146989 10.1016/j.bmcl.2010.11.075 Alpha-2A adrenergic receptor 1
21146989 10.1016/j.bmcl.2010.11.075 5-hydroxytryptamine receptor 2B 1
21146989 10.1016/j.bmcl.2010.11.075 D(3) dopamine receptor 1
21146989 10.1016/j.bmcl.2010.11.075 Histamine H2 receptor 1
21146989 10.1016/j.bmcl.2010.11.075 Sodium-dependent noradrenaline transporter 1
21146989 10.1016/j.bmcl.2010.11.075 Histamine H1 receptor 1
21146989 10.1016/j.bmcl.2010.11.075 Muscarinic acetylcholine receptor M2 1
21146989 10.1016/j.bmcl.2010.11.075 Muscarinic acetylcholine receptor M5 1
21146989 10.1016/j.bmcl.2010.11.075 Sodium-dependent dopamine transporter 1
21146989 10.1016/j.bmcl.2010.11.075 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine