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Compound Detail

CHEMBL500996

METHOCTRAMINE HYDROCHLORIDE
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COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl.Cl.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500996
Name METHOCTRAMINE HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key CDKGGOUDHGSFAF-UHFFFAOYSA-N
Parent Compound CHEMBL27673
Active Moiety CHEMBL27673
8
Targets
23
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

582.9
MW (Da)
7.22
ALogP
6
HBA
4
HBD
66.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
29
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H66Cl4N4O2
MW 728.76
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.21

Activity Summary

IC50 17 meas. best 7.54
Kd 3 meas. best 8.13
Ki 3 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.22 9.22 0.6 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 8.13 8.13 7.4 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 7.54 7.505 29.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.1 5.7857 794.3 7
Cholinesterase
CHEMBL1914
 IC50 6.01 6.01 977.2 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Kd 5.7 5.695 1995.3 2
Muscarinic acetylcholine receptor DM1
CHEMBL2366467
 Ki 5.54 5.475 2850.0 2
Acetylcholinesterase
CHEMBL220
 IC50 5.27 5.27 5370.3 1
Mycolicibacterium smegmatis
CHEMBL613088
 IC50 5.16 5.03 6880.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.6 nM 9.22 Displacement of [3H]AF-DX384 from muscarinic M2 receptor 8496700
Muscarinic acetylcholine receptor Kd = 7.413 nM 8.13 Compound was evaluated for blocking activity on Muscarinic acetylcholine recepto... 3806594
Muscarinic acetylcholine receptor M2 IC50 = 29.0 nM 7.54 Inhibition of human muscarinic M2 receptor 18588282
Muscarinic acetylcholine receptor M2 IC50 = 34.0 nM 7.47 Inhibition of human muscarinic M2 receptor 20875743
Plasmodium falciparum IC50 = 794.33 nM 6.1 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Cholinesterase IC50 = 977.24 nM 6.01 Inhibition of human recombinant BChE 15588084
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Muscarinic acetylcholine receptor Kd = 1995.26 nM 5.7 Compound was evaluated for blocking activity on Muscarinic acetylcholine recepto... 3806594
Muscarinic acetylcholine receptor Kd = 2041.74 nM 5.69 Compound was evaluated for blocking activity on Muscarinic acetylcholine recepto... 3806594
Muscarinic acetylcholine receptor DM1 Ki = 2850.0 nM 5.54 Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation coun... 17319687
Muscarinic acetylcholine receptor DM1 Ki = 3860.0 nM 5.41 Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillatio... 17319687
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Acetylcholinesterase IC50 = 5370.32 nM 5.27 Inhibition of human recombinant AChE 15588084
Mycolicibacterium smegmatis IC50 = 6880.0 nM 5.16 Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit... 19786608
Mycolicibacterium smegmatis IC50 = 6880.0 nM 5.16 Antimycobacterial activity against Mycobacterium smegmatis grown in carbon-limit... 19786608
Mycolicibacterium smegmatis IC50 = 7450.0 nM 5.13 Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... 19786608

Literature References

PubMed DOI Target Context # Activities
19786608 10.1128/aac.00803-09 Mycolicibacterium smegmatis 12
17319687 10.1021/jf0631934 Musca domestica 10
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
3806594 10.1021/jm00384a034 Unchecked 4
3806594 10.1021/jm00384a034 Muscarinic acetylcholine receptor 3
15588084 10.1021/jm0494366 Acetylcholinesterase 2
8496700 10.1021/np50094a001 Muscarinic acetylcholine receptor M2 2
17319687 10.1021/jf0631934 Muscarinic acetylcholine receptor DM1 2
3806594 10.1021/jm00384a034 Serotonin (5-HT) receptor 1
15588084 10.1021/jm0494366 Cholinesterase 1
15588084 10.1021/jm0494366 Cholinesterases; ACHE & BCHE 1
15588084 10.1021/jm0494366 Muscarinic acetylcholine receptor M2 1
18588282 10.1021/jm701575k Muscarinic acetylcholine receptor M2 1
17417631 10.1038/nchembio873 Unchecked 1
20875743 10.1016/j.bmc.2010.07.034 Muscarinic acetylcholine receptor M2 1
38901106 10.1016/j.ejmech.2024.116601 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine