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Compound Detail

CHEMBL3616575

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c1ccc(CN2CCCN(c3cccnc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616575
Phase Preclinical
Structure Type MOL
InChI Key KZNRJQVKHPDDHZ-UHFFFAOYSA-N
4
Targets
12
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

267.4
MW (Da)
2.79
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3
MW 267.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.88

Activity Summary

Ki 6 meas. best 6.98
EC50 4 meas. best 5.75
Kd 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.98 6.98 104.0 2
Acetylcholine-binding protein
CHEMBL6084
 Kd 6.8 6.8 158.5 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 EC50 5.75 5.425 1778.3 4
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.59 5.585 2570.4 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.47 5.47 3388.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 104.0 nM 6.98 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 104.71 nM 6.98 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Acetylcholine-binding protein Kd = 160.0 nM 6.8 Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor a... 26301559
Acetylcholine-binding protein Kd = 158.49 nM 6.8 Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor a... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1800.0 nM 5.75 Agonist activity at rat (alpha4)2(beta2)3 nAChR expressed in Xenopus oocyte by t... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1778.28 nM 5.75 Agonist activity at rat (alpha4)2(beta2)3 nAChR expressed in Xenopus oocyte by t... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2570.4 nM 5.59 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2600.0 nM 5.58 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3400.0 nM 5.47 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3388.44 nM 5.47 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 7900.0 nM 5.1 Agonist activity at rat (alpha4)3(beta2)2 nAChR expressed in Xenopus oocyte by t... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 7943.28 nM 5.1 Agonist activity at rat (alpha4)3(beta2)2 nAChR expressed in Xenopus oocyte by t... 26301559

Literature References

PubMed DOI Target Context # Activities
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta2 8
26301559 10.1016/j.ejmech.2015.07.024 Unchecked 3
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta4 2
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha3/beta4 2
26301559 10.1016/j.ejmech.2015.07.024 Acetylcholine-binding protein 2

Data from ChEMBL 36 via Core Engine