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Compound Detail

CHEMBL327314

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COC(=O)[C@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327314
Phase Preclinical
Structure Type MOL
InChI Key XSYGBVSQKPLETJ-JSRAGOMMSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
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 2 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.76 5.21 1750.0 2

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 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012
Sodium-dependent dopamine transporter IC50 = 21900.0 nM 4.66 Inhibition of [3H]WIN-35428 binding to the dopamine transporter (DAT) in monkey ... 9276012

Literature References

PubMed DOI Target Context # Activities
9276012 10.1021/jm9703045 Sodium-dependent dopamine transporter 2

Data from ChEMBL 36 via Core Engine