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

CHEMBL23529

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
CN1CCc2c([nH]c3ccccc23)C(c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23529
Phase Preclinical
Structure Type MOL
InChI Key MIBJALISUVUJMQ-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
3.79
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2
MW 276.38
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.12

Activity Summary

IC50 7 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 6.75 6.75 180.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.72 6.72 190.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 5.51 5.51 3100.0 1
D(3) dopamine receptor
CHEMBL3138
 IC50 5.38 5.38 4200.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 4.7 4.7 20000.0 1
Kappa-type opioid receptor
CHEMBL3614
 IC50 4.67 4.67 21200.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 4.57 4.57 27200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 180.0 nM 6.75 relative affinity against dopamine transporter using WIN-35428 as radioligand 9804688
Sodium-dependent serotonin transporter IC50 = 190.0 nM 6.72 relative affinity against serotonin transporter using RTI-55 as radioligand 9804688
Mu-type opioid receptor IC50 = 3100.0 nM 5.51 Relative affinity against Opioid receptor mu 1 in thalamus using [3H]DAMGO as ra... 9804688
D(3) dopamine receptor IC50 = 4200.0 nM 5.38 relative affinity against Dopamine receptor D3 in ventral striatum using [3H](+)... 9804688
D(1A) dopamine receptor IC50 = 20000.0 nM 4.7 Relative affinity for Dopamine receptor D1 in striatum using [3H]SCH-23390 9804688
Kappa-type opioid receptor IC50 = 21200.0 nM 4.67 relative affinity against Opioid receptor kappa 1 in insular Ctx using [3H]U-695... 9804688
D(2) dopamine receptor IC50 = 27200.0 nM 4.57 relative affinity against Dopamine receptor D2 in striatum using [3H]YM-09151-2 ... 9804688

Literature References

PubMed DOI Target Context # Activities
9804688 10.1021/jm980156y Sodium-dependent dopamine transporter 1
9804688 10.1021/jm980156y Sodium-dependent serotonin transporter 1
9804688 10.1021/jm980156y D(1A) dopamine receptor 1
9804688 10.1021/jm980156y D(2) dopamine receptor 1
9804688 10.1021/jm980156y D(3) dopamine receptor 1
9804688 10.1021/jm980156y Mu-type opioid receptor 1
9804688 10.1021/jm980156y Kappa-type opioid receptor 1
9804688 10.1021/jm980156y Glutamate NMDA receptor 1
6109026 10.1021/jm00185a028 Mus musculus 1
6109026 10.1021/jm00185a028 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine