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Compound Detail

CHEMBL3086982

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Cc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086982
Phase Preclinical
Structure Type MOL
InChI Key ICMCSLDPMGONCF-KRWDZBQOSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
2.53
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 C18H18N2O
MW 278.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.63

Activity Summary

Ki 8 meas. best 10.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.34 10.34 0.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.28 10.28 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.47 9.47 0.3 1
Unchecked
CHEMBL612545
 Ki 8.96 8.96 1.1 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.92 7.92 12.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.34 7.34 46.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 6.7 6.7 200.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.046 nM 10.34 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 = 0.34 nM 9.47 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 24047231
Unchecked Ki = 1.1 nM 8.96 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 = 46.0 nM 7.34 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor subunit alpha-7 Ki = 200.0 nM 6.7 Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells ... 24047231
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 4000.0 nM 5.4 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