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Compound Detail

CHEMBL415568

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C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415568
Phase Preclinical
Structure Type MOL
InChI Key SJGFHXJCUGAPEE-FSEYQHDASA-L
Parent Compound CHEMBL1185451
Active Moiety CHEMBL1185451
4
Targets
50
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

616.9
MW (Da)
4.82
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H48I2N4O2
MW 870.66
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 2.26

Activity Summary

Ki 34 meas. best 6.21
IC50 16 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.21 6.0733 620.0 6
Unchecked
CHEMBL612545
 Ki 6.16 5.8642 690.0 24
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.86 5.7675 1380.4 4
5-hydroxytryptamine receptor 3A
CHEMBL1899
 IC50 5.4 5.39 3981.1 2
Unchecked
CHEMBL612545
 IC50 5.33 5.1775 4677.4 8
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 5.23 5.215 5900.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 4.52 4.51 30000.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.52 4.51 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 620.0 nM 6.21 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 630.96 nM 6.2 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Unchecked Ki = 691.83 nM 6.16 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT... 17722904
Unchecked Ki = 690.0 nM 6.16 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT... 17722904
Unchecked Ki = 724.44 nM 6.14 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A mutant/5... 17722904
Unchecked Ki = 720.0 nM 6.14 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A mutant/5... 17722904
Unchecked Ki = 741.31 nM 6.13 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR K145R mutant /... 17722904
Unchecked Ki = 740.0 nM 6.13 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR K145R mutant /... 17722904
Unchecked Ki = 891.25 nM 6.05 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR K145A mutant/5H... 17722904
Unchecked Ki = 890.0 nM 6.05 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR K145A mutant/5H... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 977.24 nM 6.01 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 980.0 nM 6.01 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 970.0 nM 6.01 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1000.0 nM 6.0 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Unchecked Ki = 1000.0 nM 6.0 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S148A mutant /... 17722904
Unchecked Ki = 1047.13 nM 5.98 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S148A mutant /... 17722904
Unchecked Ki = 1258.93 nM 5.9 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y195F mutant/5... 17722904
Unchecked Ki = 1288.25 nM 5.89 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5... 17722904
Unchecked Ki = 1300.0 nM 5.89 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5... 17722904
Unchecked Ki = 1300.0 nM 5.89 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y195F mutant/5... 17722904

Literature References

PubMed DOI Target Context # Activities
17722904 10.1021/jm070574f Unchecked 40
17722904 10.1021/jm070574f Neuronal acetylcholine receptor subunit alpha-7 10
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha3/beta4 4
17722904 10.1021/jm070574f 5-hydroxytryptamine receptor 3A 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 Glycine receptor subunit alpha-1 2

Data from ChEMBL 36 via Core Engine