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Compound Detail

CHEMBL55732

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Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55732
Phase Preclinical
Structure Type MOL
InChI Key OIVBEDQUKPTTRJ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
5.51
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30Cl2N4
MW 457.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.28

Activity Summary

Ki 6 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.26 8.26 5.5 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.05 8.05 9.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.8 7.8 15.7 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.27 7.27 54.2 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.24 7.24 57.3 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.95 6.95 112.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 5.53 nM 8.26 Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H... 15050615
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 8.99 nM 8.05 Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H... 15050615
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 15.7 nM 7.8 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H... 15050615
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 54.2 nM 7.27 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta4 using [3H... 15050615
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 57.3 nM 7.24 Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H... 15050615
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 112.0 nM 6.95 Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta4 using [3H... 15050615

Literature References

PubMed DOI Target Context # Activities
15050615 10.1016/j.bmcl.2003.10.071 Neuronal acetylcholine receptor; alpha2/beta2 1
15050615 10.1016/j.bmcl.2003.10.071 Neuronal acetylcholine receptor; alpha2/beta4 1
15050615 10.1016/j.bmcl.2003.10.071 Neuronal acetylcholine receptor; alpha3/beta2 1
15050615 10.1016/j.bmcl.2003.10.071 Neuronal acetylcholine receptor; alpha3/beta4 1
15050615 10.1016/j.bmcl.2003.10.071 Neuronal acetylcholine receptor; alpha4/beta2 1
15050615 10.1016/j.bmcl.2003.10.071 Neuronal acetylcholine receptor; alpha4/beta4 1

Data from ChEMBL 36 via Core Engine