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Compound Detail

CHEMBL3086990

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CN1CC[C@H]1COc1cncc(C#Cc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086990
Phase Preclinical
Structure Type MOL
InChI Key HCZDWLWWAVVIPY-KRWDZBQOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
2.56
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.81
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 C18H18N2O
MW 278.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.62

Activity Summary

Ki 8 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.92 8.92 1.2 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.54 8.54 2.9 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.58 7.58 26.0 1
Unchecked
CHEMBL612545
 Ki 7.52 7.52 30.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.96 5.96 1100.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.39 5.39 4100.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.11 5.11 7700.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.2 nM 8.92 Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell... 24047231
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 2.9 nM 8.54 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 26.0 nM 7.58 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 24047231
Unchecked Ki = 30.0 nM 7.52 Displacement of [3H]epibatidine from nAChR in rat forebrain 24047231
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1100.0 nM 5.96 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 4100.0 nM 5.39 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor subunit alpha-7 Ki = 7700.0 nM 5.11 Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells ... 24047231
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 40000.0 nM 4.4 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