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Compound Detail

CHEMBL3086989

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C(#Cc1cncc(OC[C@H]2CCN2)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086989
Phase Preclinical
Structure Type MOL
InChI Key WPVQUWLESAWSRM-MRXNPFEDSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.22
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.86
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 C17H16N2O
MW 264.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.52

Activity Summary

Ki 8 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.96 9.96 0.1 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.72 9.72 0.2 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.04 9.04 0.9 1
Unchecked
CHEMBL612545
 Ki 8.96 8.96 1.1 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.05 8.05 8.9 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.34 7.34 46.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.8 5.8 1600.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.11 nM 9.96 Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell... 24047231
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.19 nM 9.72 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 24047231
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.92 nM 9.04 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 = 8.9 nM 8.05 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 = 1600.0 nM 5.8 Displacement of [3H]epibatidine from rat alpha7 nAChR expressed in HEK293 cells ... 24047231
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1700.0 nM 5.77 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