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Compound Detail

CHEMBL47814

DIMETHYLPHENYLPIPERAZINIUM IODIDE
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C[N+]1(C)CCN(c2ccccc2)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47814
Name DIMETHYLPHENYLPIPERAZINIUM IODIDE
Phase Preclinical
Structure Type MOL
InChI Key XFZJGFIKQCCLGK-UHFFFAOYSA-M
Parent Compound CHEMBL134752
Active Moiety CHEMBL134752
10
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

191.3
MW (Da)
1.58
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19IN2
MW 318.20
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.58

Activity Summary

Ki 11 meas. best 7.55
IC50 5 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.55 7.55 28.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.38 7.38 42.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.05 6.75 90.0 3
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 6.92 6.76 120.0 2
Unchecked
CHEMBL612545
 Ki 6.6 6.245 251.2 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.1 6.1 800.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.77 5.77 1700.0 1
DNA dC->dU-editing enzyme APOBEC-3A
CHEMBL1741179
 IC50 5.71 5.71 1930.0 1
DNA dC->dU-editing enzyme APOBEC-3G
CHEMBL1741217
 IC50 5.58 5.58 2620.0 1
Unchecked
CHEMBL612545
 IC50 5.13 5.13 7350.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 28.0 nM 7.55 Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expre... 15050613
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 42.0 nM 7.38 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expre... 15050613
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 90.0 nM 7.05 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expre... 15050613
Neuronal acetylcholine receptor Ki = 120.0 nM 6.92 Binding affinity towards rat forebrain nicotinic acetylcholine receptor using [3... 15050613
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 250.0 nM 6.6 Binding affinity towards nicotinic receptor in rat brain using [3H]cytisine liga... 12729652
Neuronal acetylcholine receptor Ki = 250.0 nM 6.6 Binding affinity towards nicotinic acetylcholine receptor (nAChR) using [3H]cyti... 14643319
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 250.0 nM 6.6 Binding affinity against nicotinic receptors from rat brain using [3H]cystine as... 11689081
Unchecked Ki = 251.19 nM 6.6 Compound was evaluated for pKi 11689081
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 800.0 nM 6.1 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expre... 15050613
Unchecked Ki = 1300.0 nM 5.89 Binding affinity towards rat alpha2-beta4 nACh receptor expressed in HEK293 cell... 15050613
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1700.0 nM 5.77 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expre... 15050613
DNA dC->dU-editing enzyme APOBEC-3A IC50 = 1930.0 nM 5.71 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deam... -
DNA dC->dU-editing enzyme APOBEC-3G IC50 = 2620.0 nM 5.58 PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitor... -
Unchecked IC50 = 7350.0 nM 5.13 Displacement of [3H]alpha-BGT from nAChR in Apis mellifera (honeybee) head homog... -
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
15050613 10.1016/j.bmcl.2003.09.105 Unchecked 5
11689081 10.1021/jm010901y Neuronal acetylcholine receptor; alpha4/beta2 2
- 10.1584/jpestics.20.57 Unchecked 2
11689081 10.1021/jm010901y Unchecked 1
- 10.6019/CHEMBL4513141 Staphylococcus aureus 1
- 10.6019/CHEMBL4513141 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513141 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513141 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513141 Escherichia coli 1
- 10.6019/CHEMBL4513141 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513141 Candida albicans 1
19734910 10.1038/nchembio.215 Plasmodium falciparum 1
17417631 10.1038/nchembio873 Unchecked 1
12729652 10.1016/s0960-894x(03)00213-0 Neuronal acetylcholine receptor; alpha4/beta2 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha4/beta4 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha4/beta2 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha3/beta4 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha3/beta2 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha2/beta2 1

Data from ChEMBL 36 via Core Engine