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Compound Detail

CHEMBL321806

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Cc1ccc(C2CC3CCC(C2C(=O)OC(C)C)N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321806
Phase Preclinical
Structure Type MOL
InChI Key YKXMGNSTADTLNN-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.51
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.80
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 C19H27NO2
MW 301.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.26

Activity Summary

IC50 6 meas. best 8.19
Ki 5 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.19 8.19 6.5 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.82 7.82 15.3 1
Norepinephrine transporter
CHEMBL304
 Ki 7.13 6.695 73.4 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.04 5.99 917.1 2
Norepinephrine transporter
CHEMBL304
 IC50 5.71 5.46 1926.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.71 5.46 1930.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 6.45 nM 8.19 Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5... 7830281
Sodium-dependent dopamine transporter IC50 = 6.45 nM 8.19 Inhibitory concentration required to inhibit dopamine transporter DAT was determ... 14711303
Sodium-dependent dopamine transporter Ki = 15.31 nM 7.82 Inhibition of [3H]DA uptake by rat striatal dopamine transporter 7830281
Norepinephrine transporter Ki = 73.43 nM 7.13 Inhibition of [3H]NE uptake by rat frontal cortex Norepinephrine transporter 7830281
Norepinephrine transporter Ki = 554.0 nM 6.26 Binding affinity towards norepinephrine transporter was determined using [3H]nis... 14711303
Sodium-dependent serotonin transporter Ki = 917.11 nM 6.04 Ratio of Ki value towards Serotonin transporter to that of dopamine transporter 7830281
Sodium-dependent serotonin transporter Ki = 1160.0 nM 5.94 Binding affinity towards serotonin transporter 5-HTT was determined using [3H]pa... 14711303
Norepinephrine transporter IC50 = 1926.0 nM 5.71 Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhi... 7830281
Sodium-dependent serotonin transporter IC50 = 1930.0 nM 5.71 Inhibitory concentration required to inhibit serotonin transporter 5-HTT was det... 14711303
Sodium-dependent serotonin transporter IC50 = 6090.0 nM 5.21 Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0... 7830281
Norepinephrine transporter IC50 = 6090.0 nM 5.21 Inhibition of norepinephrine transporter (NET) determined using [3H]nisoxetine r... 14711303

Literature References

PubMed DOI Target Context # Activities
7830281 10.1021/jm00002a020 Sodium-dependent dopamine transporter 2
7830281 10.1021/jm00002a020 Norepinephrine transporter 2
7830281 10.1021/jm00002a020 Sodium-dependent serotonin transporter 2
7830281 10.1021/jm00002a020 Monoamine transporters; Norepininephrine & dopamine 2
7830281 10.1021/jm00002a020 Monoamine transporters; serotonin & dopamine 2
14711303 10.1021/jm030453p Norepinephrine transporter 2
14711303 10.1021/jm030453p Sodium-dependent serotonin transporter 2
14711303 10.1021/jm030453p Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine