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Compound Detail

CHEMBL211484

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COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211484
Phase Preclinical
Structure Type MOL
InChI Key KRIXHIHYAWAVJT-SDHSZQHLSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.14
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29NO3
MW 403.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.31

Activity Summary

Ki 10 meas. best 7.83
IC50 4 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.83 7.67 14.7 3
Norepinephrine transporter
CHEMBL304
 Ki 7.8 7.8 15.8 2
Norepinephrine transporter
CHEMBL304
 IC50 7.75 7.75 17.7 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.54 7.54 28.9 1
Unchecked
CHEMBL612545
 Ki 7.53 7.53 29.3 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.43 7.0125 37.4 4
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.81 6.73 155.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 14.7 nM 7.83 Inhibition of SERT in rat cerebral cortex assessed as [3H]serotonin accumulation 21446715
Norepinephrine transporter Ki = 15.8 nM 7.8 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE 16033275
Norepinephrine transporter Ki = 15.8 nM 7.8 Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex 16821783
Norepinephrine transporter IC50 = 17.7 nM 7.75 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE 16033275
Sodium-dependent serotonin transporter Ki = 25.9 nM 7.59 Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT 16033275
Sodium-dependent serotonin transporter Ki = 25.9 nM 7.59 Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex 16821783
Sodium-dependent serotonin transporter IC50 = 28.9 nM 7.54 Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation 16033275
Unchecked Ki = 29.3 nM 7.53 Inhibition of NET in rat cerebral cortex assessed as [3H]norepinephrine accumula... 21446715
Sodium-dependent dopamine transporter Ki = 37.4 nM 7.43 Inhibition of DAT in rat striatum assessed as [3H]dopamine accumulation 21446715
Sodium-dependent dopamine transporter Ki = 115.0 nM 6.94 Inhibition of rat brain dopamine transporter as accumulation of [3H]DA 16033275
Sodium-dependent dopamine transporter Ki = 115.0 nM 6.94 Inhibition of DAT-mediated [3H]DA uptake in rat striatum 16821783
Sodium-dependent dopamine transporter IC50 = 155.0 nM 6.81 Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation 16033275
Sodium-dependent dopamine transporter Ki = 183.0 nM 6.74 Inhibition of [3H]WIN-35428 binding to rat striatum DAT 16821783
Sodium-dependent dopamine transporter IC50 = 226.0 nM 6.65 Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter 16033275

Literature References

PubMed DOI Target Context # Activities
16033275 10.1021/jm049021k Sodium-dependent dopamine transporter 3
16033275 10.1021/jm049021k Sodium-dependent serotonin transporter 2
16033275 10.1021/jm049021k Norepinephrine transporter 2
16821783 10.1021/jm0601699 Sodium-dependent dopamine transporter 2
16033275 10.1021/jm049021k Monoamine transporters; Norepinephrine & serotonin 1
16033275 10.1021/jm049021k Monoamine transporters; serotonin & dopamine 1
16033275 10.1021/jm049021k Monoamine transporters; Norepininephrine & 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

Data from ChEMBL 36 via Core Engine