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Compound Detail

CHEMBL3086996

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FC(F)(F)c1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086996
Phase Preclinical
Structure Type MOL
InChI Key AIARDFWQNXMLKK-INIZCTEOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
3.24
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.88
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 C18H15F3N2O
MW 332.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.88

Activity Summary

Ki 8 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.59 9.59 0.3 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.55 9.55 0.3 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 Ki 8.46 8.46 3.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.96 7.96 11.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.27 7.27 54.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.89 5.89 1300.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.26 nM 9.59 Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell... 24047231
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.28 nM 9.55 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 1.4 nM 8.85 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 24047231
Unchecked Ki = 3.5 nM 8.46 Displacement of [3H]epibatidine from nAChR in rat forebrain 24047231
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 11.0 nM 7.96 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 54.0 nM 7.27 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1300.0 nM 5.89 Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells ... 24047231
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1400.0 nM 5.85 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 c... 24047231

Literature References

PubMed DOI Target Context # Activities
24047231 10.1021/jm4008455 Unchecked 2
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor subunit alpha-7 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha4/beta4 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha4/beta2 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha3/beta4 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha3/beta2 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha2/beta4 1
24047231 10.1021/jm4008455 Neuronal acetylcholine receptor; alpha2/beta2 1

Data from ChEMBL 36 via Core Engine