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Compound Detail

CHEMBL2179956

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O=C(c1ccno1)N1CC2CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179956
Phase Preclinical
Structure Type MOL
InChI Key DFVICVZMQQSUPU-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

207.2
MW (Da)
-0.03
ALogP
4
HBA
1
HBD
58.4
PSA (Ų)
0.70
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 C10H13N3O2
MW 207.23
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.46

Activity Summary

Ki 6 meas. best 7.37
EC50 2 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL307
 Ki 7.37 7.37 43.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.33 7.33 47.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.31 7.31 49.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL1882
 Ki 7.16 7.16 69.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 5.17 5.17 6800.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.15 5.15 7100.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 4.72 4.72 19000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-4 Ki = 43.0 nM 7.37 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 47.0 nM 7.33 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 49.0 nM 7.31 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor subunit alpha-4 Ki = 69.0 nM 7.16 Radioligand Binding: The binding of [3H]MLA was measured using a modification of... -
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 6800.0 nM 5.17 Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 7100.0 nM 5.15 Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO ce... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 19000.0 nM 4.72 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 66000.0 nM 4.18 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