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Compound Detail

CHEMBL3086984

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CN(C)c1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086984
Phase Preclinical
Structure Type MOL
InChI Key RAILHHVYJQPGHG-KRWDZBQOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.43
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.88
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 C19H20FN3O
MW 325.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.93

Activity Summary

Ki 8 meas. best 10.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.51 10.51 0.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.28 10.28 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.34 9.34 0.5 1
Unchecked
CHEMBL612545
 Ki 9.15 9.15 0.7 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.92 7.92 12.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.18 7.18 66.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 6.6 6.6 250.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.031 nM 10.51 Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell... 24047231
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.053 nM 10.28 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.46 nM 9.34 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 24047231
Unchecked Ki = 0.7 nM 9.15 Displacement of [3H]epibatidine from nAChR in rat forebrain 24047231
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 12.0 nM 7.92 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 66.0 nM 7.18 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor subunit alpha-7 Ki = 250.0 nM 6.6 Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells ... 24047231
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1000.0 nM 6.0 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