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Compound Detail

CHEMBL64779

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C1=C(c2cccnc2)C2CCN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64779
Phase Preclinical
Structure Type MOL
InChI Key PCNGVLCVMWZSOR-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

186.3
MW (Da)
2.15
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.67
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 C12H14N2
MW 186.26
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.39

Activity Summary

Ki 9 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.12 7.7333 7.6 3
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 7.07 6.96 85.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.66 5.66 2200.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.55 5.55 2800.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Ki 5.23 5.23 5900.0 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 7.586 nM 8.12 In vitro binding affinity towards (alpha-4)2(beta-2)3 neuronal nicotinic acetylc... 12747776
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 7.6 nM 8.12 Displacement of [3H]MLA from rat alpha4beta2 nAChR 19804970
Neuronal acetylcholine receptor subunit alpha-7 Ki = 85.0 nM 7.07 Displacement of [3H]MLA from rat alpha7 nAChR 19804970
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 110.0 nM 6.96 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR 19804970
Neuronal acetylcholine receptor subunit alpha-7 Ki = 140.0 nM 6.85 Displacement of [125I]alpha-bungarotoxin from rat alpha7 nAChR 19804970
Muscarinic acetylcholine receptor M1 Ki = 2200.0 nM 5.66 Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacem... 7853341
Muscarinic acetylcholine receptor M2 Ki = 2800.0 nM 5.55 Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacem... 7853341
Muscarinic acetylcholine receptor M3 Ki = 5900.0 nM 5.23 Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 6100.0 nM 5.21 Binding affinity for muscarinic acetylcholine receptor by measuring displacement... 7853341

Literature References

PubMed DOI Target Context # Activities
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor 2
19804970 10.1016/j.bmcl.2009.09.073 Neuronal acetylcholine receptor; alpha4/beta2 2
19804970 10.1016/j.bmcl.2009.09.073 Neuronal acetylcholine receptor subunit alpha-7 2
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M1 1
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M2 1
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M3 1
12747776 10.1021/jm020859m Neuronal acetylcholine receptor; alpha4/beta2 1
19804970 10.1016/j.bmcl.2009.09.073 Unchecked 1

Data from ChEMBL 36 via Core Engine