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Compound Detail

CHEMBL607377

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COC(=O)C1C2CC[C@H](C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607377
Phase Preclinical
Structure Type MOL
InChI Key XSYGBVSQKPLETJ-NFYVFUGESA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
4.10
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F2NO3
MW 401.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.22

Activity Summary

IC50 10 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.76 5.5133 1750.0 6
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.7 5.36 1980.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1750.0 nM 5.76 Displacement of [3H]WIN-35428 from monkey dopamine transporter 8027983
Sodium-dependent serotonin transporter IC50 = 1980.0 nM 5.7 Binding affinity of [3H]citalopram for serotonin transporter in monkey 8027983
Sodium-dependent dopamine transporter IC50 = 2040.0 nM 5.69 Displacement of [3H]WIN-35428 from monkey dopamine transporter 8027983
Sodium-dependent dopamine transporter IC50 = 2040.0 nM 5.69 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 3380.0 nM 5.47 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 3840.0 nM 5.42 Displacement of [3H]WIN-35428 from monkey dopamine transporter 8027983
Sodium-dependent serotonin transporter IC50 = 4087.0 nM 5.39 Binding affinity of [3H]citalopram for serotonin transporter in monkey 8027983
Sodium-dependent serotonin transporter IC50 = 4930.0 nM 5.31 Binding affinity of [3H]citalopram for serotonin transporter in monkey 8027983
Sodium-dependent dopamine transporter IC50 = 8900.0 nM 5.05 Displacement of [3H]WIN-35428 from monkey dopamine transporter 8027983
Sodium-dependent serotonin transporter IC50 = 9150.0 nM 5.04 Binding affinity of [3H]citalopram for serotonin transporter in monkey 8027983

Literature References

PubMed DOI Target Context # Activities
8027983 10.1021/jm00039a014 Sodium-dependent dopamine transporter 4
8027983 10.1021/jm00039a014 Sodium-dependent serotonin transporter 4
8027983 10.1021/jm00039a014 Monoamine transporters; serotonin & dopamine 4
9276012 10.1021/jm9703045 Sodium-dependent dopamine transporter 2

Data from ChEMBL 36 via Core Engine