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

CHEMBL512685

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
Cc1ccc(-c2cc([C@@H]3C4CCC(C[C@@H]3c3ccc(C)cc3)N4C)on2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512685
Phase Preclinical
Structure Type MOL
InChI Key OAUPYPVBPTVZBM-CQMVAQQKSA-N
Parent Compound CHEMBL1187630
Active Moiety CHEMBL1187630
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
5.69
ALogP
3
HBA
0
HBD
29.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClN2O
MW 408.97
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.32

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 13.0 nM 7.89 Displacement of [3H]WIN-35428 from DAT 18556210

Literature References

PubMed DOI Target Context # Activities
18556210 10.1016/j.bmc.2008.05.073 Sodium-dependent dopamine transporter 1
18556210 10.1016/j.bmc.2008.05.073 Sodium-dependent noradrenaline transporter 1
18556210 10.1016/j.bmc.2008.05.073 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine