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Compound Detail

CHEMBL1172928

RADAFAXINE
🧪 Phase II
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🧪 Phase II
C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172928
Name RADAFAXINE
Phase Phase II
Structure Type MOL
InChI Key RCOBKSKAZMVBHT-TVQRCGJNSA-N

Known Names

Radafaxina Radafaxine
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
2
Known Names
1
Indications

Molecular Properties

255.7
MW (Da)
2.27
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -faxine
USAN Year 2000

Extended Properties

Molecular Formula C13H18ClNO2
MW 255.74
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.27

Indications

Depressive Disorder, Major

Activity Summary

IC50 11 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.0 6.0 100.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.66 6.66 220.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.41 6.41 387.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 5.48 5.335 3300.0 2
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 5.12 5.12 7600.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 4.7 4.605 20000.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 4.52 4.455 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 100.0 nM 7.0 Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepineph... 21319801
Sodium-dependent dopamine transporter IC50 = 220.0 nM 6.66 Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine u... 21319801
Sodium-dependent serotonin transporter IC50 = 387.0 nM 6.41 Inhibition of human SERT in HEK293 cells assessed as inhibition of [3H]serotonin... 21319801
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 3300.0 nM 5.48 Antagonist activity at human alpha3beta4 nAChR in HEK293 cells assessed as inhib... 21319801
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 6500.0 nM 5.19 Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells ass... 20509659
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 7600.0 nM 5.12 Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE... 20509659
Sodium-dependent noradrenaline transporter IC50 = 9900.0 nM 5.0 Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells... 20509659
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 20000.0 nM 4.7 Antagonist activity at human alpha4beta2 nAChR in HEK293 cells assessed as inhib... 21319801
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 30000.0 nM 4.52 Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhib... 21319801
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 31000.0 nM 4.51 Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells asse... 20509659
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 41000.0 nM 4.39 Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells asse... 20509659

Literature References

PubMed DOI Target Context # Activities
20509659 10.1021/jm1003232 Mus musculus 10
20509659 10.1021/jm1003232 Unchecked 6
21319801 10.1021/jm1014555 Mus musculus 5
21319801 10.1021/jm1014555 Unchecked 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
20509659 10.1021/jm1003232 Neuronal acetylcholine receptor; alpha3/beta4 1
20509659 10.1021/jm1003232 Sodium-dependent serotonin transporter 1
20509659 10.1021/jm1003232 Sodium-dependent noradrenaline transporter 1
20509659 10.1021/jm1003232 Sodium-dependent dopamine transporter 1
21319801 10.1021/jm1014555 Sodium-dependent dopamine transporter 1
21319801 10.1021/jm1014555 Sodium-dependent noradrenaline transporter 1
21319801 10.1021/jm1014555 Sodium-dependent serotonin transporter 1
21319801 10.1021/jm1014555 Neuronal acetylcholine receptor; alpha3/beta4 1
21319801 10.1021/jm1014555 Neuronal acetylcholine receptor; alpha4/beta2 1
21319801 10.1021/jm1014555 Neuronal acetylcholine receptor; alpha4/beta4 1
21319801 10.1021/jm1014555 Nicotinic acetylcholine receptor alpha-1/beta-1 1
20509659 10.1021/jm1003232 Neuronal acetylcholine receptor; alpha4/beta2 1
20509659 10.1021/jm1003232 Neuronal acetylcholine receptor; alpha4/beta4 1
- 10.6019/CHEMBL3301361 No relevant target 1
20509659 10.1021/jm1003232 Acetylcholine receptor; alpha1/beta1/delta/gamma 1

Data from ChEMBL 36 via Core Engine