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Compound Detail

CHEMBL2112059

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COc1ccc(CNC2C[C@H](C(c3ccccc3)c3ccccc3)OC[C@@H]2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112059
Phase Preclinical
Structure Type MOL
InChI Key RUVPTFYWDPFBOR-NCPLZGKYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
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 0.32

Activity Summary

IC50 4 meas. best 5.74
Ki 3 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 5.77 5.77 1700.0 1
Norepinephrine transporter
CHEMBL304
 IC50 5.74 5.74 1840.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 5.7 5.7 1980.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 5.57 5.5 2670.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 5.47 5.47 3420.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.42 5.42 3810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 1700.0 nM 5.77 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE 16033275
Norepinephrine transporter IC50 = 1840.0 nM 5.74 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE 16033275
Sodium-dependent dopamine transporter Ki = 1980.0 nM 5.7 Inhibition of rat brain dopamine transporter as accumulation of [3H]DA 16033275
Sodium-dependent dopamine transporter IC50 = 2670.0 nM 5.57 Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation 16033275
Sodium-dependent serotonin transporter Ki = 3420.0 nM 5.47 Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT 16033275
Sodium-dependent dopamine transporter IC50 = 3750.0 nM 5.43 Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter 16033275
Sodium-dependent serotonin transporter IC50 = 3810.0 nM 5.42 Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation 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
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

Data from ChEMBL 36 via Core Engine