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Compound Detail

CHEMBL175251

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CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCCc1ccc(N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175251
Phase Preclinical
Structure Type MOL
InChI Key SCOHSAGQPWTNRN-AEAFLJPSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.06
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.58
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 C24H28N2O4
MW 408.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.53

Activity Summary

IC50 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 71.0 nM 7.15 Inhibition of [3H]WIN-35428 binding to the dopamine transporter 1552510

Literature References

PubMed DOI Target Context # Activities
1552510 10.1021/jm00084a001 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine