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Compound Detail

CHEMBL2177544

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CC(C)Oc1cncc(C2=CC3CC(C2)CN(C)C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177544
Phase Preclinical
Structure Type MOL
InChI Key XKGJHXYHHLQEGC-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
3.22
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.84
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 C17H24N2O
MW 272.39
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.18

Activity Summary

EC50 3 meas. best 6.06
Ki 3 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.66 8.66 2.2 1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
CHEMBL2109233
 Ki 6.16 6.16 690.0 1
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3
CHEMBL3137275
 EC50 6.06 6.06 879.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.76 5.76 1726.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.46 5.46 3500.0 1
Unchecked
CHEMBL612545
 EC50 4.67 4.67 21300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2.2 nM 8.66 Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-... 23025891
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 Ki = 690.0 nM 6.16 Displacement of [125I]epibatidine from human alpha6/alpha3beta2beta3 nAChR expre... 23025891
Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 EC50 = 879.0 nM 6.06 Agonist activity at alpha6/alpha3beta2beta3 nAChR in Sprague-Dawley rat striatal... 23025891
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1726.0 nM 5.76 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ... 23025891
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 3500.0 nM 5.46 Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells by w... 23025891
Unchecked EC50 = 21300.0 nM 4.67 Agonist activity at rat alpha7 nAChR T6'S59 mutant expressed in rat GH4C1 cells ... 23025891

Literature References

PubMed DOI Target Context # Activities
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha4/beta2 7
23025891 10.1021/jm3011299 Unchecked 4
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/beta4 3
23025891 10.1021/jm3011299 Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 2
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 1
23025891 10.1021/jm3011299 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine