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Compound Detail

CHEMBL1173280

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C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173280
Phase Preclinical
Structure Type MOL
InChI Key MTLOYHNBLPYTSE-TVQRCGJNSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
1.53
ALogP
5
HBA
2
HBD
84.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18N2O4
MW 266.30
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.03

Activity Summary

IC50 6 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.92 5.92 1210.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 5.32 5.32 4800.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 4.92 4.92 12000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 4.85 4.85 14000.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 4.1 4.1 80000.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 4.02 4.02 96000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 1210.0 nM 5.92 Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells... 20509659
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 4800.0 nM 5.32 Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells asse... 20509659
Sodium-dependent dopamine transporter IC50 = 12000.0 nM 4.92 Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after... 20509659
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 14000.0 nM 4.85 Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells ass... 20509659
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 80000.0 nM 4.1 Antagonist activity at alpha4beta4 nicotinic receptor in human SH-EP1 cells asse... 20509659
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 96000.0 nM 4.02 Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE... 20509659

Literature References

PubMed DOI Target Context # Activities
20509659 10.1021/jm1003232 Mus musculus 6
20509659 10.1021/jm1003232 Acetylcholine receptor; alpha1/beta1/delta/gamma 2
20509659 10.1021/jm1003232 Neuronal acetylcholine receptor; alpha4/beta4 2
20509659 10.1021/jm1003232 Neuronal acetylcholine receptor; alpha4/beta2 2
20509659 10.1021/jm1003232 Neuronal acetylcholine receptor; alpha3/beta4 2
20509659 10.1021/jm1003232 Unchecked 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

Data from ChEMBL 36 via Core Engine