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Compound Detail

CHEMBL53620

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Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53620
Phase Preclinical
Structure Type MOL
InChI Key PYBMKRHZPPJSPO-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

499.5
MW (Da)
6.68
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36Cl2N4
MW 499.53
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.22

Activity Summary

Ki 6 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.5 8.5 3.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.21 8.21 6.2 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.04 8.04 9.1 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.39 7.39 40.4 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.32 7.32 47.8 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.08 7.08 82.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 3.13 nM 8.5 Binding affinity towards nicotinic acetylcholine receptor alpha2-beta2 using [3H... 15050615
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 6.19 nM 8.21 Binding affinity towards Nicotinic acetylcholine receptor alpha3-beta2 using [3H... 15050615
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 9.05 nM 8.04 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H... 15050615
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 40.4 nM 7.39 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta4 using [3H... 15050615
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 47.8 nM 7.32 Binding affinity towards Nicotinic acetylcholine receptor alpha2-beta4 using [3H... 15050615
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 82.2 nM 7.08 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