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Compound Detail

CHEMBL3086992

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Fc1ccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086992
Phase Preclinical
Structure Type MOL
InChI Key JJGHHIDGFGERGB-INIZCTEOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
2.36
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 C17H15FN2O
MW 282.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.84

Activity Summary

Ki 8 meas. best 10.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.35 10.35 0.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.08 10.08 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.39 9.39 0.4 1
Unchecked
CHEMBL612545
 Ki 9.3 9.3 0.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.14 8.14 7.2 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.43 7.43 37.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.19 6.19 650.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.045 nM 10.35 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.083 nM 10.08 Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell... 24047231
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.41 nM 9.39 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 24047231
Unchecked Ki = 0.5 nM 9.3 Displacement of [3H]epibatidine from nAChR in rat forebrain 24047231
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 7.2 nM 8.14 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 37.0 nM 7.43 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 650.0 nM 6.19 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2000.0 nM 5.7 Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells ... 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