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Compound Detail

CHEMBL599846

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CC(NC1CCCC1)C(=O)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599846
Phase Preclinical
Structure Type MOL
InChI Key ZZWUEOYQVWAKCJ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

296.2
MW (Da)
3.55
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.86
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 C14H18BrNO
MW 296.21
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.68

Activity Summary

IC50 6 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 8.41 8.41 3.9 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 8.19 8.19 6.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 7.57 7.57 27.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.38 7.38 42.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 6.07 6.07 845.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.6 5.6 2530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 3.9 nM 8.41 Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse... 20158204
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 6.5 nM 8.19 Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in hu... 20158204
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 27.0 nM 7.57 Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY... 20158204
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 42.0 nM 7.38 Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY... 20158204
Sodium-dependent dopamine transporter IC50 = 845.0 nM 6.07 Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells 20158204
Sodium-dependent noradrenaline transporter IC50 = 2530.0 nM 5.6 Inhibition of [3H]norepinephrine uptake at human NET 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