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Compound Detail

CHEMBL3356150

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O=C(O)C(F)(F)F.OCC[C@H]1C[C@@H]1c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356150
Phase Preclinical
Structure Type MOL
InChI Key ZHCHJKGZEZDUKA-FUUIRLHUSA-N
Parent Compound CHEMBL3547607
Active Moiety CHEMBL3547607
8
Targets
11
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
1.22
ALogP
4
HBA
2
HBD
48.4
PSA (Ų)
0.87
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 C18H24F3N3O3
MW 387.40
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.29

Activity Summary

Ki 7 meas. best 9.22
EC50 2 meas. best 7.8
IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.22 9.22 0.6 1
Unchecked
CHEMBL612545
 Ki 8.62 8.62 2.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.51 8.51 3.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.82 7.81 15.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.8 7.775 15.8 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.72 7.72 19.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.96 6.96 110.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.58 6.58 260.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.6 nM 9.22 Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competit... 25408831
Unchecked Ki = 2.4 nM 8.62 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by competi... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 3.1 nM 8.51 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 15.0 nM 7.82 Inactivation of human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+] ion... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 15.85 nM 7.8 Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+]... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 15.85 nM 7.8 Inactivation of human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+] ion... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 18.0 nM 7.75 Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+]... 25408831
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 19.0 nM 7.72 Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 110.0 nM 6.96 Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 260.0 nM 6.58 Displacement of [3H]epibatidine from rat forebrain alpha2beta4 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 7900.0 nM 5.1 Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competit... 25408831

Literature References

PubMed DOI Target Context # Activities
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha4/beta2 8
25408831 10.1021/ml500129k Unchecked 4
25408831 10.1021/ml500129k Mus musculus 4
25408831 10.1021/ml500129k Acetylcholine receptor; alpha1/beta1/delta/gamma 2
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha2/beta2 1
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha2/beta4 1
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha3/beta2 1
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha3/beta4 1
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha4/beta4 1

Data from ChEMBL 36 via Core Engine