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Compound Detail

CHEMBL382757

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CN[C@H](C)Cc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382757
Phase Preclinical
Structure Type MOL
InChI Key SHXWCVYOXRDMCX-MRVPVSSYSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

193.2
MW (Da)
1.57
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H15NO2
MW 193.25
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.11

Activity Summary

EC50 4 meas. best 6.47
Ki 3 meas. best 6.2
IC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 EC50 6.47 6.47 340.0 1
Unchecked
CHEMBL612545
 EC50 6.25 6.25 560.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.2 6.2 630.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.48 5.48 3310.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 EC50 5.43 5.43 3700.0 1
Trace amine-associated receptor 1
CHEMBL1926495
 EC50 5.13 5.13 7400.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 IC50 4.87 4.87 13450.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 4.61 4.61 24500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter EC50 = 340.0 nM 6.47 Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins ... 28244748
Unchecked EC50 = 560.0 nM 6.25 Activity at NET in rat synaptosomes assessed as release of [3H]NE after 30 mins ... 28244748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 630.0 nM 6.2 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat bra... 24942641
5-hydroxytryptamine receptor 2A Ki = 3310.0 nM 5.48 Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat frontal cortex m... 28244748
Sodium-dependent dopamine transporter EC50 = 3700.0 nM 5.43 Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins b... 28244748
Trace amine-associated receptor 1 EC50 = 7400.0 nM 5.13 Activation of rhesus monkey TAAR1 expressed in RD-HGA16 cells co-expressing Gq p... 22037049
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 13450.0 nM 4.87 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat bra... 24942641
Sodium-dependent serotonin transporter Ki = 24500.0 nM 4.61 Displacement of [3H]-citalopram from SERT in Sprague-Dawley rat cortex, striatum... 24942641

Literature References

PubMed DOI Target Context # Activities
3761319 10.1021/jm00160a035 Rattus norvegicus 10
16162012 10.1021/jm050338+ Cytochrome P450 2D6 8
24942641 10.1016/j.ejmech.2014.04.044 Neuronal acetylcholine receptor; alpha4/beta2 4
7086839 10.1021/jm00347a010 Rattus norvegicus 3
22037049 10.1016/j.bmc.2011.10.007 Trace amine-associated receptor 1 2
24942641 10.1016/j.ejmech.2014.04.044 Sodium-dependent serotonin transporter 1
28244748 10.1021/acs.jmedchem.7b00085 5-hydroxytryptamine receptor 2A 1
28244748 10.1021/acs.jmedchem.7b00085 Sodium-dependent serotonin transporter 1
28244748 10.1021/acs.jmedchem.7b00085 Sodium-dependent dopamine transporter 1
28244748 10.1021/acs.jmedchem.7b00085 Unchecked 1

Data from ChEMBL 36 via Core Engine