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Compound Detail

CHEMBL194082

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O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194082
Phase Preclinical
Structure Type MOL
InChI Key OXKRFEWMSWPKKV-WIYYLYMNSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.26
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O2
MW 361.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.49

Activity Summary

Ki 3 meas. best 9.0
EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 9.0 9.0 1.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.3 8.3 5.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 7.7 7.59 20.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.8 6.8 157.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1.0 nM 9.0 Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic ace... 15808471
Neuronal acetylcholine receptor subunit alpha-7 Ki = 4.98 nM 8.3 Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell... 23126648
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 20.0 nM 7.7 Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patc... 23126648
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 33.0 nM 7.48 Potency against rat nicotinic acetylcholine alpha-7 subunit expressed in Xenopus... 15808471
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 157.0 nM 6.8 Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes 23126648

Literature References

PubMed DOI Target Context # Activities
15808471 10.1016/j.bmcl.2005.02.045 Neuronal acetylcholine receptor subunit alpha-7 3
23126648 10.1021/jm301048a Neuronal acetylcholine receptor subunit alpha-7 3
15808471 10.1016/j.bmcl.2005.02.045 Neuronal acetylcholine receptor; alpha4/beta2 1
23126648 10.1021/jm301048a Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine