Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL330228

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)C1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330228
Phase Preclinical
Structure Type MOL
InChI Key BGWLJJSQLYVDMU-BZORQXCASA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.2
MW (Da)
2.70
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19Cl2NO3
MW 344.24
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.51

Activity Summary

IC50 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 8.92 8.3633 1.2 3
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.56 6.5633 27.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 1.19 nM 8.92 Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mu... 11472216
Sodium-dependent dopamine transporter IC50 = 1.42 nM 8.85 Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mu... 11472216
Sodium-dependent serotonin transporter IC50 = 27.7 nM 7.56 Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Mac... 11472216
Sodium-dependent dopamine transporter IC50 = 48.0 nM 7.32 Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mu... 11472216
Sodium-dependent serotonin transporter IC50 = 533.0 nM 6.27 Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Mac... 11472216
Sodium-dependent serotonin transporter IC50 = 1390.0 nM 5.86 Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Mac... 11472216

Literature References

PubMed DOI Target Context # Activities
11472216 10.1021/jm0101242 Sodium-dependent dopamine transporter 3
11472216 10.1021/jm0101242 Sodium-dependent serotonin transporter 3
11472216 10.1021/jm0101242 Monoamine transporters; serotonin & dopamine 2

Data from ChEMBL 36 via Core Engine