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Compound Detail

CHEMBL551474

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CNC[C@@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(C(C)C)c2cccc(F)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551474
Phase Preclinical
Structure Type MOL
InChI Key XWEOTQVRTMMRCV-MSOLQXFVSA-N
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.83
ALogP
5
HBA
2
HBD
59.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23F2N3O2
MW 375.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.76

Activity Summary

IC50 2 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.39 8.275 4.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3651.0 ng.hr.mL-1 Rattus norvegicus
AUC 7076.0 ng.hr.mL-1 Rattus norvegicus
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 2985.99 nM Rattus norvegicus
F 97.0 % Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus
T1/2 3.9 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 4.1 nM 8.39 Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells b... 19722525
Sodium-dependent noradrenaline transporter IC50 = 6.9 nM 8.16 Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cell... 19722525

Literature References

PubMed DOI Target Context # Activities
19722525 10.1021/jm900888c Rattus norvegicus 11
19722525 10.1021/jm900888c Unchecked 3
19722525 10.1021/jm900888c Sodium-dependent serotonin transporter 2
19722525 10.1021/jm900888c Sodium-dependent noradrenaline transporter 2
19722525 10.1021/jm900888c Sodium-dependent dopamine transporter 2

Data from ChEMBL 36 via Core Engine