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Compound Detail

CHEMBL519236

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COc1c(O)c2c3c(c1OC)CCN(C)[C@@H]3Cc1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519236
Phase Preclinical
Structure Type MOL
InChI Key BIIHCZLUQVXIQY-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.16
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO3
MW 311.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.52

Activity Summary

IC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 4.33 4.33 46400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 46400.0 nM 4.33 Inhibition of dopamine transporter-mediated [3H]dopamine uptake in Wistar rat st... 8676127

Literature References

PubMed DOI Target Context # Activities
8676127 10.1021/np50124a001 Unchecked 2
8676127 10.1021/np50124a001 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine