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Compound Detail

CHEMBL2409625

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COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409625
Phase Preclinical
Structure Type MOL
InChI Key ATSZDRLIFOUWGY-SAJNASKISA-N
Parent Compound CHEMBL3039826
Active Moiety CHEMBL3039826
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
2.35
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25F3N2O4
MW 390.40
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.35

Activity Summary

Ki 6 meas. best 9.4
EC50 2 meas. best 7.64
IC50 2 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.4 9.18 0.4 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.3 9.3 0.5 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.76 7.76 17.3 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.64 7.64 23.0 1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
CHEMBL2109233
 EC50 7.29 7.29 51.5 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 6.97 6.97 108.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.79 6.79 161.0 1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
CHEMBL2109233
 IC50 6.65 6.65 223.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.21 6.21 612.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.4 nM 9.4 Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.5 nM 9.3 Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.1 nM 8.96 Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... 23734673
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 17.3 nM 7.76 Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 23.0 nM 7.64 Agonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells asses... 23734673
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 EC50 = 51.5 nM 7.29 Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 108.0 nM 6.97 Antagonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells as... 23734673
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 161.0 nM 6.79 Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillati... 23734673
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 IC50 = 223.0 nM 6.65 Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SH... 23734673
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 612.0 nM 6.21 Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillati... 23734673

Literature References

PubMed DOI Target Context # Activities
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta2 8
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 4
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta4 3
23734673 10.1021/jm400510u Acetylcholine receptor; alpha1/beta1/delta/gamma 2
23734673 10.1021/jm400510u Mus musculus 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta4 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/beta2 1
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha2/beta2 1

Data from ChEMBL 36 via Core Engine