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Compound Detail

CHEMBL5575320

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CC1=CC[C@@H]2C[C@H]1[C@H](c1cccc3ncccc13)NC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575320
Phase Preclinical
Structure Type MOL
InChI Key TZLUIMYGRBSVIB-BJZITVGISA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
4.63
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2
MW 292.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.45

Activity Summary

IC50 5 meas. best 6.2
Ki 5 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 7.43 7.43 37.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 6.2 6.195 631.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.18 6.18 660.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL2109230
 Ki 5.89 5.89 1300.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 5.67 5.67 2120.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.17 5.17 6800.0 1
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 5.07 5.07 8600.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 4.71 4.71 19740.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 4.65 4.65 22450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 37.0 nM 7.43 Displacement of [3H]-epibatidine from human alpha3beta4 nAChR 38151460
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 630.96 nM 6.2 Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e... 38151460
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 640.0 nM 6.19 Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR e... 38151460
Alpha-2C adrenergic receptor Ki = 660.0 nM 6.18 Displacement of [3H]-epibatidine from alpha2C receptor (unknown origin) 38151460
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 1300.0 nM 5.89 Displacement of [3H]-epibatidine from human alpha2beta4 nAChR 38151460
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 2120.0 nM 5.67 Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assesse... 38151460
Sigma non-opioid intracellular receptor 1 Ki = 6800.0 nM 5.17 Displacement of [3H]-epibatidine from sigma1 receptor (unknown origin) 38151460
GABA-A receptor; anion channel Ki = 8600.0 nM 5.07 Displacement of [3H]-epibatidine from GABA-A (unknown origin) 38151460
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 19740.0 nM 4.71 Antagonist activity at human alpha7 nAChR expressed in HEK293 cells assessed as ... 38151460
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 22450.0 nM 4.65 Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assesse... 38151460

Literature References

PubMed DOI Target Context # Activities
38151460 10.1021/acs.jmedchem.3c01758 Neuronal acetylcholine receptor; alpha3/beta4 7
38151460 10.1021/acs.jmedchem.3c01758 Unchecked 3
38151460 10.1021/acs.jmedchem.3c01758 Neuronal acetylcholine receptor subunit alpha-7 2
38151460 10.1021/acs.jmedchem.3c01758 Neuronal acetylcholine receptor; alpha4/beta2 2
38151460 10.1021/acs.jmedchem.3c01758 Alpha-2C adrenergic receptor 1
38151460 10.1021/acs.jmedchem.3c01758 Sigma non-opioid intracellular receptor 1 1
38151460 10.1021/acs.jmedchem.3c01758 GABA-A receptor; anion channel 1
38151460 10.1021/acs.jmedchem.3c01758 Neuronal acetylcholine receptor; alpha2/beta4 1
38151460 10.1021/acs.jmedchem.3c01758 Alpha-2A adrenergic receptor 1
38151460 10.1021/acs.jmedchem.3c01758 Sigma intracellular receptor 2 1
38151460 10.1021/acs.jmedchem.3c01758 D(2) dopamine receptor 1
38151460 10.1021/acs.jmedchem.3c01758 D(3) dopamine receptor 1
38151460 10.1021/acs.jmedchem.3c01758 D(4) dopamine receptor 1
38151460 10.1021/acs.jmedchem.3c01758 Muscarinic acetylcholine receptor M2 1
38151460 10.1021/acs.jmedchem.3c01758 Muscarinic acetylcholine receptor M4 1
38151460 10.1021/acs.jmedchem.3c01758 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine