Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2113241

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113241
Phase Preclinical
Structure Type MOL
InChI Key QENBLMVKRYFDIR-GOSISDBHSA-N
2
Targets
2
Activities
2
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.16
ALogP
4
HBA
0
HBD
45.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O3
MW 312.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.41

Activity Summary

IC50 1 meas. best 8.0
Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 8.52 8.52 3.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 IC50 8.0 8.0 10.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2020.0 ng.hr.mL-1 Macaca mulatta
AUC 387.0 ng.hr.mL-1 Macaca mulatta
AUC 63.0 ng.hr.mL-1 Macaca mulatta
AUC 732.0 ng.hr.mL-1 Macaca mulatta
AUC 1010.0 ng.hr.mL-1 Rattus norvegicus
AUC 225.0 ng.hr.mL-1 Rattus norvegicus
AUC 605000000000.0 ng.hr.mL-1 Rattus norvegicus
CL 70.17 mL.min-1.kg-1 Macaca mulatta
CL 83.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 1229.31 nM Macaca mulatta
Cmax 241.7 nM Macaca mulatta
Cmax 29.13 nM Macaca mulatta
Cmax 921.98 nM Macaca mulatta
Cmax 1978.42 nM Rattus norvegicus
Cmax 384.16 nM Rattus norvegicus
F 82.8 % Macaca mulatta
F 57.2 % Macaca mulatta
F 25.8 % Macaca mulatta
F 17.3 % Rattus norvegicus
F 10.5 % Rattus norvegicus
T1/2 6.0 hr Macaca mulatta
T1/2 4.2 hr Macaca mulatta
T1/2 1.9 hr Macaca mulatta
T1/2 5.4 hr Macaca mulatta
T1/2 1.7 hr Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
T1/2 3.3 hr Rattus norvegicus
Tmax 2.3 hr Macaca mulatta
Tmax 3.3 hr Macaca mulatta
Tmax 2.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3.0 nM 8.52 Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane 16821797
Serotonin 3 (5-HT3) receptor IC50 = 10.0 nM 8.0 Binding affinity to 5HT3 receptor 16821797

Literature References

PubMed DOI Target Context # Activities
16821797 10.1021/jm060249c Rhesus monkey 21
16821797 10.1021/jm060249c Rattus norvegicus 20
16821797 10.1021/jm060249c Glutamate [NMDA] receptor 2
16821797 10.1021/jm060249c Neuronal acetylcholine receptor subunit alpha-7 2
16821797 10.1021/jm060249c Cytochrome P450 2D6 1
16821797 10.1021/jm060249c Neuronal acetylcholine receptor; alpha4/beta2 1
16821797 10.1021/jm060249c Muscarinic acetylcholine receptor 1
16821797 10.1021/jm060249c 5-hydroxytryptamine receptor 1A 1
16821797 10.1021/jm060249c Serotonin 2 (5-HT2) receptor 1
16821797 10.1021/jm060249c Serotonin 3 (5-HT3) receptor 1
16821797 10.1021/jm060249c Adrenergic receptor alpha-1 1
16821797 10.1021/jm060249c Adrenergic receptor alpha-2 1
16821797 10.1021/jm060249c Adrenergic receptor beta 1
16821797 10.1021/jm060249c D(1A) dopamine receptor 1
16821797 10.1021/jm060249c D(2) dopamine receptor 1
16821797 10.1021/jm060249c D(3) dopamine receptor 1
16821797 10.1021/jm060249c D(4) dopamine receptor 1
16821797 10.1021/jm060249c Histamine H1 receptor 1
16821797 10.1021/jm060249c Histamine H3 receptor 1
16821797 10.1021/jm060249c Glutamate receptor ionotropic AMPA 1

Data from ChEMBL 36 via Core Engine