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Compound Detail

CHEMBL2024094

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COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2024094
Phase Preclinical
Structure Type MOL
InChI Key NMIIKXFGCKOYRV-WHOFXGATSA-N
7
Targets
14
Activities
3
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
1.96
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22N2O2
MW 262.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.43

Activity Summary

Ki 6 meas. best 10.0
EC50 4 meas. best 8.13
IC50 4 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.0 10.0 0.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.0 9.76 0.1 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.62 8.62 2.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 8.25 8.25 5.6 3
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
CHEMBL2109233
 EC50 8.13 8.13 7.4 1
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3
CHEMBL2109233
 IC50 8.01 8.01 9.7 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.76 7.7567 17.5 3
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.3 7.3 50.2 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.63 6.63 236.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 506.96 nM Mus musculus
Cmax 1368.4 nM Mus musculus
T1/2 2.5 hr Mus musculus
T1/2 2.4 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.1667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.1 nM 10.0 Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1 nM 10.0 Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.3 nM 9.52 Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by... 22171543
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 2.4 nM 8.62 Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 5.6 nM 8.25 Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assesse... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 5.6 nM 8.25 Antagonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells as... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 5.6 nM 8.25 Inactivation of human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+] ion... 25408831
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 EC50 = 7.4 nM 8.13 Agonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SHEP1... 23734673
Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 IC50 = 9.7 nM 8.01 Antagonist activity at human alpha6/alpha3beta2beta3 nAChR expressed in human SH... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 17.5 nM 7.76 Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed a... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 17.5 nM 7.76 Agonist activity at human alpha4beta2 nACHR expressed in human SHEP1 cells asses... 23734673
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 18.0 nM 7.75 Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells by [86Rb+]... 25408831
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 50.2 nM 7.3 Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 236.0 nM 6.63 Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillatio... 22171543

Literature References

PubMed DOI Target Context # Activities
22171543 10.1021/jm201157c Neuronal acetylcholine receptor; alpha4/beta2 7
22171543 10.1021/jm201157c Unchecked 7
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha3/alpha6/beta2/beta3 4
23734673 10.1021/jm400510u Neuronal acetylcholine receptor; alpha4/beta2 4
25408831 10.1021/ml500129k Neuronal acetylcholine receptor; alpha4/beta2 4
22171543 10.1021/jm201157c Brain 3
22171543 10.1021/jm201157c Plasma 3
22171543 10.1021/jm201157c ADMET 2
25408831 10.1021/ml500129k Acetylcholine receptor; alpha1/beta1/delta/gamma 2
22171543 10.1021/jm201157c Acetylcholine receptor; alpha1/beta1/delta/gamma 2
22171543 10.1021/jm201157c Neuronal acetylcholine receptors; alpha-3/beta-4, alpha-5, beta-2 2
22171543 10.1021/jm201157c Mus musculus 2
25408831 10.1021/ml500129k Unchecked 2
22171543 10.1021/jm201157c 5-hydroxytryptamine receptor 1A 1
22171543 10.1021/jm201157c 5-hydroxytryptamine receptor 3A 1
22171543 10.1021/jm201157c 5-hydroxytryptamine receptor 1E 1
22171543 10.1021/jm201157c 5-hydroxytryptamine receptor 1D 1
22171543 10.1021/jm201157c 5-hydroxytryptamine receptor 1B 1
22171543 10.1021/jm201157c Neuronal acetylcholine receptor; alpha3/beta4 1
22171543 10.1021/jm201157c Neuronal acetylcholine receptor; alpha3/beta2 1

Data from ChEMBL 36 via Core Engine