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Compound Detail

CHEMBL576063

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CC(NC(C)(C)C)C(=O)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL576063
Phase Preclinical
Structure Type MOL
InChI Key CCGVLNAUEKVICK-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
2.79
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18FNO
MW 223.29
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.02

Activity Summary

IC50 7 meas. best 8.36
Ki 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 8.36 8.36 4.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.68 7.68 21.0 1
Acetylcholine receptor; alpha1/beta1/delta/gamma
CHEMBL1907588
 IC50 7.5 7.5 32.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 7.28 7.28 52.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.84 5.735 1460.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.35 5.35 4510.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 4.4 nM 8.36 Antagonist activity at alpha3beta4 nAChR receptor in human SH-SY5Y cells assesse... 20158204
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 21.0 nM 7.68 Antagonist activity at human alpha4beta2 nAChR receptor expressed in human SH-SY... 20158204
Acetylcholine receptor; alpha1/beta1/delta/gamma IC50 = 32.0 nM 7.5 Antagonist activity at alpha-1-beta-1-gamma-delta nAChR receptor expressed in hu... 20158204
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 52.0 nM 7.28 Antagonist activity at human alpha4beta4 nAChR receptor expressed in human SH-SY... 20158204
Sodium-dependent dopamine transporter IC50 = 1460.0 nM 5.84 Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells 19821577
Sodium-dependent dopamine transporter IC50 = 2320.0 nM 5.63 Inhibition of [3H]dopamine uptake at human DAT expressed in HEK293 cells 20158204
Sodium-dependent dopamine transporter Ki = 4510.0 nM 5.35 Displacement of [125I]RTI55 from cloned human DAT expressed in HEK293 cells 19821577
Sodium-dependent noradrenaline transporter IC50 = 6500.0 nM 5.19 Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells 20158204

Literature References

PubMed DOI Target Context # Activities
19821577 10.1021/jm901189z Rattus norvegicus 26
19821577 10.1021/jm901189z Mus musculus 4
20158204 10.1021/jm9017465 Mus musculus 4
19821577 10.1021/jm901189z Sodium-dependent dopamine transporter 2
19821577 10.1021/jm901189z Sodium-dependent noradrenaline transporter 2
19821577 10.1021/jm901189z Sodium-dependent serotonin transporter 2
20158204 10.1021/jm9017465 Neuronal acetylcholine receptor; alpha3/beta4 2
20158204 10.1021/jm9017465 Neuronal acetylcholine receptor; alpha4/beta2 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 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