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Compound Detail

CHEMBL229998

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O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229998
Phase Preclinical
Structure Type MOL
InChI Key HCPLJHRNFWGIEM-XSHQRCBMSA-L
Parent Compound CHEMBL1182327
Active Moiety CHEMBL1182327
3
Targets
44
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

859.0
MW (Da)
7.88
ALogP
8
HBA
0
HBD
111.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H54Br2N6O6
MW 1018.85
Aromatic Rings 4
Heavy Atoms 64
NP-Likeness 0.84

Activity Summary

Ki 32 meas. best 7.77
IC50 12 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.77 7.2538 17.0 24
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.75 7.6483 18.0 6
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 6.44 6.435 360.0 4
Unchecked
CHEMBL612545
 IC50 5.93 5.0138 1174.9 8
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 4.64 4.62 23000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 17.0 nM 7.77 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR N107A mutant/5... 17722904
Unchecked Ki = 17.38 nM 7.76 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR N107A mutant/5... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 18.0 nM 7.75 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 18.2 nM 7.74 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 19.95 nM 7.7 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 22.0 nM 7.66 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Unchecked Ki = 27.54 nM 7.56 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR K145A mutant/5H... 17722904
Unchecked Ki = 28.0 nM 7.55 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR K145A mutant/5H... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 29.0 nM 7.54 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Unchecked Ki = 30.9 nM 7.51 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR D197A mutant/5... 17722904
Unchecked Ki = 31.0 nM 7.51 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR D197A mutant/5... 17722904
Unchecked Ki = 31.62 nM 7.5 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR R79A mutant/5HT... 17722904
Unchecked Ki = 32.0 nM 7.5 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR R79A mutant/5HT... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 31.62 nM 7.5 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Unchecked Ki = 33.88 nM 7.47 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5... 17722904
Unchecked Ki = 34.0 nM 7.47 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5... 17722904
Unchecked Ki = 35.0 nM 7.46 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A mutant/5... 17722904
Unchecked Ki = 35.48 nM 7.45 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A mutant/5... 17722904
Unchecked Ki = 37.0 nM 7.43 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT... 17722904
Unchecked Ki = 37.15 nM 7.43 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT... 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