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Compound Detail

CHEMBL1623724

IMPERIALINE
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C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1623724
Name IMPERIALINE
Phase Preclinical
Structure Type MOL
InChI Key IQDIERHFZVCNRZ-LRCDAWNTSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
3.89
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H43NO3
MW 429.65
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 2.84

Activity Summary

EC50 1 meas. best 5.36
Kd 1 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trachea
CHEMBL4296542
 Kd 8.41 8.41 3.9 1
Trachea
CHEMBL4296542
 EC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trachea Kd = 3.89 nM 8.41 Inhibition of Ach-induced contraction in Sprague-Dawley rat trachea at 1 to 100 ... 26965859
Trachea EC50 = 4400.0 nM 5.36 Inhibition of Ach-induced contraction in Sprague-Dawley rat trachea 26965859

Literature References

PubMed DOI Target Context # Activities
26965859 10.1016/j.bmcl.2016.03.001 Trachea 26
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
28605675 10.1016/j.ejmech.2017.06.007 Acetylcholinesterase 1
28605675 10.1016/j.ejmech.2017.06.007 Cholinesterase 1

Data from ChEMBL 36 via Core Engine