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Compound Detail

CHEMBL471839

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CC(N)Cc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471839
Phase Preclinical
Structure Type MOL
InChI Key UPQSZFKXKRKCGZ-UHFFFAOYSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

185.3
MW (Da)
2.73
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N
MW 185.27
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness 0.01

Activity Summary

EC50 9 meas. best 8.64
Ki 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.64 8.64 2.3 1
Sodium-dependent serotonin transporter
CHEMBL313
 EC50 8.47 8.47 3.4 2
Norepinephrine transporter
CHEMBL304
 EC50 7.96 7.96 11.1 1
Unchecked
CHEMBL612545
 EC50 7.96 7.96 11.1 1
Sodium-dependent dopamine transporter
CHEMBL338
 EC50 7.9 7.9 12.6 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 EC50 7.4 7.4 40.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 Ki 6.38 6.38 420.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.33 6.33 466.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 2.3 nM 8.64 Agonist activity at human 5-HT2C receptor expressed in HEK293 cells by [3H]-inos... -
Sodium-dependent serotonin transporter EC50 = 3.4 nM 8.47 Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT r... 25193229
Sodium-dependent serotonin transporter EC50 = 3.4 nM 8.47 Activity at SERT in rat synaptosomes obtained from whole brain minus striatum an... -
Norepinephrine transporter EC50 = 11.1 nM 7.96 Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3... 25193229
Unchecked EC50 = 11.1 nM 7.96 Activity at NET in rat synaptosomes obtained from whole brain minus striatum and... -
Sodium-dependent dopamine transporter EC50 = 12.6 nM 7.9 Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA r... 25193229
Sodium-dependent dopamine transporter EC50 = 12.6 nM 7.9 Activity at DAT in rat synaptosomes obtained from striatum assessed as release o... -
5-hydroxytryptamine receptor 2B EC50 = 40.0 nM 7.4 Agonist activity at human 5-HT2B receptor expressed in HEK293 cells by [3H]-inos... -
Amine oxidase [flavin-containing] A Ki = 420.0 nM 6.38 Inhibition of MAOA in rat brain mitochondria 19243954
5-hydroxytryptamine receptor 2A EC50 = 466.0 nM 6.33 Agonist activity at human 5-HT2A receptor expressed in HEK293 cells by [3H]-inos... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00245E Unchecked 3
25193229 10.1016/j.bmcl.2014.07.062 5-hydroxytryptamine receptor 2A 2
- 10.1039/C6MD00245E 5-hydroxytryptamine receptor 2C 2
19243954 10.1016/j.bmc.2009.01.074 Amine oxidase [flavin-containing] A 1
19243954 10.1016/j.bmc.2009.01.074 Amine oxidase [flavin-containing] B 1
25193229 10.1016/j.bmcl.2014.07.062 Sodium-dependent dopamine transporter 1
25193229 10.1016/j.bmcl.2014.07.062 Sodium-dependent serotonin transporter 1
25193229 10.1016/j.bmcl.2014.07.062 Norepinephrine transporter 1
- 10.1039/C6MD00245E Sodium-dependent serotonin transporter 1
- 10.1039/C6MD00245E Sodium-dependent dopamine transporter 1
- 10.1039/C6MD00245E 5-hydroxytryptamine receptor 2A 1
- 10.1039/C6MD00245E 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine