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Compound Detail

CHEMBL56045

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Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56045
Phase Preclinical
Structure Type MOL
InChI Key UHAHXGLMAJNEAR-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
8.25
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H44Cl2N4
MW 555.64
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.20

Activity Summary

Ki 6 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.12 8.12 7.5 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.9 7.9 12.6 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.67 7.67 21.6 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.21 7.21 61.3 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.14 7.14 71.7 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.86 6.86 138.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 7.51 nM 8.12 Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H... 15050615
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 12.6 nM 7.9 Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H... 15050615
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 21.6 nM 7.67 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H... 15050615
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 61.3 nM 7.21 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta4 using [3H... 15050615
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 71.7 nM 7.14 Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H... 15050615
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 138.0 nM 6.86 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