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Compound Detail

CHEMBL1180293

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C=CC[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1180293
Phase Preclinical
Structure Type MOL
InChI Key MUQUYTSLDVKIOF-BAURZYLOSA-N
2
Targets
10
Activities
2
Assay Types
3
PK Parameters
16
Publications
0
Known Names

Molecular Properties

666.9
MW (Da)
5.48
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C44H50N4O2+2
MW 666.91
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness 1.20

Activity Summary

Ki 6 meas. best 6.0
IC50 4 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.0 5.835 1000.0 4
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.5 5.5 3162.3 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.39 5.39 4073.8 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 4.8 4.775 15848.9 2

Pharmacokinetic Data

Parameter Value Units Species
CL 1.3 mL.min-1.kg-1 Homo sapiens
MRT 4.1 hr Homo sapiens
T1/2 3.6 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1000.0 nM 6.0 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1100.0 nM 5.96 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1995.26 nM 5.7 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2100.0 nM 5.68 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3200.0 nM 5.5 Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3162.28 nM 5.5 Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 4100.0 nM 5.39 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 4073.8 nM 5.39 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 15848.93 nM 4.8 Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells by FMP as... 17722904
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 18000.0 nM 4.75 Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells by FMP as... 17722904

Literature References

PubMed DOI Target Context # Activities
17722904 10.1021/jm070574f Neuronal acetylcholine receptor subunit alpha-7 6
9986715 10.1021/jm970799y Muscarinic acetylcholine receptor M1 4
9986715 10.1021/jm970799y Muscarinic acetylcholine receptor M2 4
9986715 10.1021/jm970799y Muscarinic acetylcholine receptor M3 4
9986715 10.1021/jm970799y Muscarinic acetylcholine receptor M4 4
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha3/beta4 4
17722904 10.1021/jm070574f 5-hydroxytryptamine receptor 3A 4
18426954 10.1124/dmd.108.020479 ADMET 4
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha4/beta2 2
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha4/beta4 2
17722904 10.1021/jm070574f Unchecked 2
17722904 10.1021/jm070574f Glycine receptor subunit alpha-1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine