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Compound Detail

CHEMBL88163

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COC(=O)[C@@H]1C2CCC(C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88163
Phase Preclinical
Structure Type MOL
InChI Key IXQQMWIAXLMOHP-NTFDOXNWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
4.18
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.72
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 C22H22F2O4
MW 388.41
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 520.0 nM 6.28 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 1

Data from ChEMBL 36 via Core Engine