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

CHEMBL603620

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
COc1cccc(C(=O)C(C)NC(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603620
Phase Preclinical
Structure Type MOL
InChI Key DGQVZUDAKWRJPY-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
2.65
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21NO2
MW 235.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.56

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 8.7 8.7 2.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 7.8 7.8 16.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 7.64 7.64 23.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.43 7.43 37.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.44 5.44 3620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 2.0 nM 8.7 Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse... 20158204
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 16.0 nM 7.8 Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in hu... 20158204
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 23.0 nM 7.64 Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY... 20158204
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 37.0 nM 7.43 Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY... 20158204
Sodium-dependent dopamine transporter IC50 = 3620.0 nM 5.44 Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells 20158204

Literature References

PubMed DOI Target Context # Activities
20158204 10.1021/jm9017465 Mus musculus 4
20158204 10.1021/jm9017465 Neuronal acetylcholine receptor; alpha3/beta4 2
20158204 10.1021/jm9017465 Acetylcholine receptor; alpha1/beta1/delta/gamma 2
20158204 10.1021/jm9017465 Neuronal acetylcholine receptor; alpha4/beta4 2
20158204 10.1021/jm9017465 Neuronal acetylcholine receptor; alpha4/beta2 2
20158204 10.1021/jm9017465 Sodium-dependent dopamine transporter 1
20158204 10.1021/jm9017465 Sodium-dependent noradrenaline transporter 1
20158204 10.1021/jm9017465 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine