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Compound Detail

CHEMBL2113050

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COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)CC2O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113050
Phase Preclinical
Structure Type MOL
InChI Key YAZAWKGEFRFMGR-ONEXVHNNSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
4.14
ALogP
5
HBA
2
HBD
60.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO4
MW 433.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.28

Activity Summary

IC50 4 meas. best 7.62
Ki 3 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.68 7.68 20.8 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.62 7.62 24.0 1
Norepinephrine transporter
CHEMBL304
 Ki 7.02 7.02 95.0 1
Norepinephrine transporter
CHEMBL304
 IC50 6.94 6.94 115.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.28 6.28 528.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.15 6.06 710.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 20.8 nM 7.68 Inhibition of rat brain Serotonin transporter as accumulation of [3H]5-HT 16033275
Sodium-dependent serotonin transporter IC50 = 24.0 nM 7.62 Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation 16033275
Norepinephrine transporter Ki = 95.0 nM 7.02 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]-NE 16033275
Norepinephrine transporter IC50 = 115.0 nM 6.94 Inhibition of rat brain Norepinephrine transporter as accumulation of [3H]NE 16033275
Sodium-dependent dopamine transporter Ki = 528.0 nM 6.28 Inhibition of rat brain dopamine transporter as accumulation of [3H]DA 16033275
Sodium-dependent dopamine transporter IC50 = 710.0 nM 6.15 Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation 16033275
Sodium-dependent dopamine transporter IC50 = 1060.0 nM 5.97 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
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