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Compound Detail

CHEMBL1173275

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C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173275
Phase Preclinical
Structure Type MOL
InChI Key NNTJAYKRPQPBCZ-TVQRCGJNSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
1.76
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.78
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 C13H18FNO2
MW 239.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.18

Activity Summary

IC50 11 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 7.5 6.815 32.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.21 6.535 61.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 5.89 5.265 1300.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.34 5.34 4600.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 5.25 5.035 5600.0 2
Nicotinic acetylcholine receptor alpha-1/beta-1
CHEMBL3885508
 IC50 4.47 4.47 34000.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 32.0 nM 7.5 Inhibition of human NET in HEK293 cells assessed as inhibition of [3H]norepineph... 21319801
Sodium-dependent dopamine transporter IC50 = 61.0 nM 7.21 Inhibition of human DAT in HEK293 cells assessed as inhibition of [3H]dopamine u... 21319801
Sodium-dependent noradrenaline transporter IC50 = 740.0 nM 6.13 Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells... 20509659
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 1300.0 nM 5.89 Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells asse... 20509659
Sodium-dependent dopamine transporter IC50 = 1380.0 nM 5.86 Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after... 20509659
Sodium-dependent serotonin transporter IC50 = 4600.0 nM 5.34 Inhibition of human SERT in HEK293 cells assessed as inhibition of [3H]serotonin... 21319801
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 5600.0 nM 5.25 Antagonist activity at human alpha3beta4 nAChR in HEK293 cells assessed as inhib... 21319801
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 15000.0 nM 4.82 Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells ass... 20509659
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 23000.0 nM 4.64 Antagonist activity at human alpha4beta2 nAChR in HEK293 cells assessed as inhib... 21319801
Nicotinic acetylcholine receptor alpha-1/beta-1 IC50 = 34000.0 nM 4.47 Antagonist activity at human alpha1beta1 nAChR in HEK293 cells assessed as inhib... 21319801
Neuronal acetylcholine receptor; alpha4/beta4 IC50 = 55000.0 nM 4.26 Antagonist activity at human alpha4beta4 nAChR in HEK293 cells assessed as inhib... 21319801

Literature References

PubMed DOI Target Context # Activities
20509659 10.1021/jm1003232 Mus musculus 6
21319801 10.1021/jm1014555 Mus musculus 5
20509659 10.1021/jm1003232 Unchecked 4
20509659 10.1021/jm1003232 Neuronal acetylcholine receptor; alpha4/beta4 2
20509659 10.1021/jm1003232 Neuronal acetylcholine receptor; alpha4/beta2 2
20509659 10.1021/jm1003232 Neuronal acetylcholine receptor; alpha3/beta4 2
20509659 10.1021/jm1003232 Acetylcholine receptor; alpha1/beta1/delta/gamma 2
20509659 10.1021/jm1003232 Sodium-dependent serotonin transporter 1
20509659 10.1021/jm1003232 Sodium-dependent noradrenaline transporter 1
20509659 10.1021/jm1003232 Sodium-dependent dopamine transporter 1
21319801 10.1021/jm1014555 Sodium-dependent dopamine transporter 1
21319801 10.1021/jm1014555 Sodium-dependent noradrenaline transporter 1
21319801 10.1021/jm1014555 Sodium-dependent serotonin transporter 1
21319801 10.1021/jm1014555 Neuronal acetylcholine receptor; alpha3/beta4 1
21319801 10.1021/jm1014555 Neuronal acetylcholine receptor; alpha4/beta2 1
21319801 10.1021/jm1014555 Neuronal acetylcholine receptor; alpha4/beta4 1
21319801 10.1021/jm1014555 Nicotinic acetylcholine receptor alpha-1/beta-1 1

Data from ChEMBL 36 via Core Engine