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Compound Detail

CHEMBL3616577

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c1ccc(CCCN2CCCN(c3cccnc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616577
Phase Preclinical
Structure Type MOL
InChI Key WNGIIBVCLYQVAL-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
3.23
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N3
MW 295.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.64

Activity Summary

Ki 6 meas. best 7.09
Kd 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholine-binding protein
CHEMBL6084
 Kd 7.7 7.7 19.9 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.09 7.09 81.3 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.42 5.42 3800.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.42 5.42 3800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholine-binding protein Kd = 20.0 nM 7.7 Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor a... 26301559
Acetylcholine-binding protein Kd = 19.95 nM 7.7 Binding affinity to Lymnaea stagnalis AChBP after 300 seconds by SPR biosensor a... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 82.0 nM 7.09 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 81.28 nM 7.09 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3800.0 nM 5.42 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3801.89 nM 5.42 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3800.0 nM 5.42 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3801.89 nM 5.42 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559

Literature References

PubMed DOI Target Context # Activities
26301559 10.1016/j.ejmech.2015.07.024 Unchecked 3
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta2 2
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