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Compound Detail

CHEMBL1256180

5-(N-METHYL-N-ISOBUTYL)AMILORIDE
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CC(C)CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256180
Name 5-(N-METHYL-N-ISOBUTYL)AMILORIDE
Phase Preclinical
Structure Type MOL
InChI Key RVIUMPLAOXSSGN-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

299.8
MW (Da)
0.22
ALogP
5
HBA
3
HBD
136.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H18ClN7O
MW 299.77
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.90

Activity Summary

IC50 9 meas. best 6.76
EC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 6.76 6.76 174.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.26 5.2575 549.0 8
Hepatitis C virus
CHEMBL379
 EC50 5.6 5.515 2500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 174.0 nM 6.76 Inhibition of NHE1 in human Platelet assessed as change in intracellular pH by p... 38308950
Plasmodium falciparum IC50 = 549.0 nM 6.26 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBCs by fi... 20547797
Hepatitis C virus EC50 = 2500.0 nM 5.6 Antiviral activity against HCV genotype 1b 26241789
Hepatitis C virus EC50 = 3700.0 nM 5.43 Antiviral activity against HCV genotype 2a 26241789
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
26241789 10.1021/acs.jmedchem.5b00825 Hepatitis C virus 2
17417631 10.1038/nchembio873 Unchecked 1
20547797 10.1128/aac.00431-10 Plasmodium falciparum 1
38308950 10.1016/j.ejmech.2024.116170 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine