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Compound Detail

CHEMBL2179540

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O=C(c1ccc(F)o1)N1CC2CNCC(C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179540
Phase Preclinical
Structure Type MOL
InChI Key YTKDGWHLDZNCMB-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
1.10
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15FN2O2
MW 238.26
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.95

Activity Summary

Ki 6 meas. best 8.52
EC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.52 8.52 3.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL1882
 Ki 8.34 8.34 4.6 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL307
 Ki 8.19 8.19 6.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.82 7.82 15.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.52 6.52 300.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.96 5.96 1100.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.33 5.33 4700.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 3.0 nM 8.52 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor subunit alpha-4 Ki = 4.6 nM 8.34 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor subunit alpha-4 Ki = 6.4 nM 8.19 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 15.0 nM 7.82 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 300.0 nM 6.52 Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1100.0 nM 5.96 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 4700.0 nM 5.33 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 9100.0 nM 5.04 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665

Literature References

PubMed DOI Target Context # Activities
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha4/beta2 4
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha3/beta4 3
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine