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

CHEMBL145534

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
CN(C)C1C2CCC(CC2=O)C1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145534
Phase Preclinical
Structure Type MOL
InChI Key ZZMFVOLMDOEQOA-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.70
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.80
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 C16H21NO
MW 243.35
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.89

Activity Summary

IC50 8 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 5.4 5.01 4010.0 4
Norepinephrine transporter
CHEMBL304
 IC50 5.38 5.175 4120.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 4.5 4.355 31400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 4010.0 nM 5.4 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Norepinephrine transporter IC50 = 4120.0 nM 5.38 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 9140.0 nM 5.04 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 10300.0 nM 4.99 Inhibitory potency against dopamine (DA) transporter using [3H]WIN-35428 (WIN-) ... 10579846
Norepinephrine transporter IC50 = 10600.0 nM 4.97 Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assa... 10579846
Sodium-dependent dopamine transporter IC50 = 24700.0 nM 4.61 Inhibitory potency against [3H]DA uptake using [3H]WIN-35428 (WIN-) binding assa... 10579846
Sodium-dependent serotonin transporter IC50 = 31400.0 nM 4.5 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846
Sodium-dependent serotonin transporter IC50 = 61200.0 nM 4.21 Selectivity for the Serotonin transporter using [3H]paroxetine binding assay 10579846

Literature References

PubMed DOI Target Context # Activities
10579846 10.1021/jm990306k Sodium-dependent dopamine transporter 4
10579846 10.1021/jm990306k Norepinephrine transporter 2
10579846 10.1021/jm990306k Sodium-dependent serotonin transporter 2
10579846 10.1021/jm990306k Monoamine transporters; Norepininephrine & dopamine 2
10579846 10.1021/jm990306k Monoamine transporters; serotonin & dopamine 2

Data from ChEMBL 36 via Core Engine