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Compound Detail

CHEMBL545395

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CC(C)OC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545395
Phase Preclinical
Structure Type MOL
InChI Key GOMKYRMWUUCBNJ-VYRMFUMRSA-N
Parent Compound CHEMBL1193915
Active Moiety CHEMBL1193915
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.65
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26ClNO4
MW 367.87
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.67

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.68 6.68 211.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 211.0 nM 6.68 Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl es... 1732520

Literature References

PubMed DOI Target Context # Activities
1732520 10.1021/jm00079a017 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine