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Compound Detail

CHEMBL209808

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O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209808
Phase Preclinical
Structure Type MOL
InChI Key OQKKLDHMNWLVNH-CYXNTTPDSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.61
ALogP
3
HBA
3
HBD
57.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O2
MW 412.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness 0.26

Activity Summary

Ki 10 meas. best 8.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 8.67 8.67 2.1 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.82 7.6733 15.3 3
Unchecked
CHEMBL612545
 Ki 7.59 7.59 25.5 1
Transporter
CHEMBL6184
 Ki 7.59 7.59 25.5 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.07 6.825 85.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 2.13 nM 8.67 Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex 16821783
Sodium-dependent serotonin transporter Ki = 15.3 nM 7.82 Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex 16821783
Sodium-dependent serotonin transporter Ki = 25.0 nM 7.6 Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation 21446715
Sodium-dependent serotonin transporter Ki = 25.0 nM 7.6 Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins 24315194
Unchecked Ki = 25.5 nM 7.59 Inhibition of NET in rat cerebral cortex assessed as [3H]norepinephrine accumula... 21446715
Transporter Ki = 25.5 nM 7.59 Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins 24315194
Sodium-dependent dopamine transporter Ki = 85.2 nM 7.07 Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation 21446715
Sodium-dependent dopamine transporter Ki = 85.2 nM 7.07 Displacement of [3H]-dopamine from rat striatum DAT after 5 mins 24315194
Sodium-dependent dopamine transporter Ki = 120.0 nM 6.92 Inhibition of DAT-mediated [3H]DA uptake in rat striatum 16821783
Sodium-dependent dopamine transporter Ki = 570.0 nM 6.24 Inhibition of [3H]WIN-35428 binding to rat striatum DAT 16821783

Literature References

PubMed DOI Target Context # Activities
16821783 10.1021/jm0601699 Sodium-dependent dopamine transporter 2
16821783 10.1021/jm0601699 Monoamine transporters; Norepinephrine & serotonin 1
16821783 10.1021/jm0601699 Monoamine transporters; Norepininephrine & dopamine 1
16821783 10.1021/jm0601699 Monoamine transporters; serotonin & dopamine 1
16821783 10.1021/jm0601699 Norepinephrine transporter 1
16821783 10.1021/jm0601699 Sodium-dependent serotonin transporter 1
21446715 10.1021/jm200020a Sodium-dependent dopamine transporter 1
21446715 10.1021/jm200020a Sodium-dependent serotonin transporter 1
21446715 10.1021/jm200020a Unchecked 1
24315194 10.1016/j.bmc.2013.11.017 Transporter 1
24315194 10.1016/j.bmc.2013.11.017 Sodium-dependent serotonin transporter 1
24315194 10.1016/j.bmc.2013.11.017 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine