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Compound Detail

CHEMBL3356151

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

Basic Information

ChEMBL ID CHEMBL3356151
Phase Preclinical
Structure Type MOL
InChI Key RKEIEMMDGAEBGE-FUUIRLHUSA-N
Parent Compound CHEMBL3547423
Active Moiety CHEMBL3547423
8
Targets
11
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
2.20
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.91
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 C18H23F4N3O2
MW 389.39
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.23

Activity Summary

Ki 7 meas. best 9.4
EC50 2 meas. best 7.6
IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.4 9.4 0.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.8 8.8 1.6 1
Unchecked
CHEMBL612545
 Ki 8.44 8.44 3.6 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.0 8.0 10.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.7 7.7 19.9 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.6 7.6 25.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.43 7.43 37.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.19 7.19 65.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.4 nM 9.4 Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.6 nM 8.8 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competit... 25408831
Unchecked Ki = 3.6 nM 8.44 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by competi... 25408831
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 10.0 nM 8.0 Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 20.0 nM 7.7 Inactivation of human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+] ion... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 19.95 nM 7.7 Inactivation of human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+] ion... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 25.0 nM 7.6 Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+]... 25408831
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 25.12 nM 7.6 Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+]... 25408831
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 37.0 nM 7.43 Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 65.0 nM 7.19 Displacement of [3H]epibatidine from rat forebrain alpha2beta4 nAChR by competit... 25408831
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2500.0 nM 5.6 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 Mus musculus 5
25408831 10.1021/ml500129k Unchecked 4
25408831 10.1021/ml500129k Brain 3
25408831 10.1021/ml500129k Acetylcholine receptor; alpha1/beta1/delta/gamma 2
25408831 10.1021/ml500129k Plasma 2
25408831 10.1021/ml500129k Nucleic Acid 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
25408831 10.1021/ml500129k Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine