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Compound Detail

CHEMBL517986

5-(N-ETHYL-N-ISOPROPYL)AMILORIDE
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CCN(c1nc(N)c(C(=O)NC(=N)N)nc1Cl)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517986
Name 5-(N-ETHYL-N-ISOPROPYL)AMILORIDE
Phase Preclinical
Structure Type MOL
InChI Key QDERNBXNXJCIQK-UHFFFAOYSA-N
13
Targets
35
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

299.8
MW (Da)
0.57
ALogP
6
HBA
4
HBD
134.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H18ClN7O
MW 299.77
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.87

Activity Summary

IC50 20 meas. best 8.43
Ki 12 meas. best 8.0
EC50 3 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/hydrogen exchanger 1
CHEMBL2781
 IC50 8.43 6.9433 3.7 3
Sodium/hydrogen exchanger 1
CHEMBL2577
 IC50 8.0 8.0 10.0 1
Sodium/hydrogen exchanger 1
CHEMBL2577
 Ki 8.0 8.0 10.0 2
Sodium/hydrogen exchanger 1
CHEMBL2865
 IC50 7.7 7.7 20.0 1
Sodium/hydrogen exchanger 1
CHEMBL2865
 Ki 7.7 7.7 20.0 2
Sodium/hydrogen exchanger 2
CHEMBL3886122
 Ki 7.1 7.1 80.0 2
Sodium/hydrogen exchanger 5
CHEMBL3058
 IC50 6.38 6.38 420.0 1
Sodium/hydrogen exchanger 5
CHEMBL3058
 Ki 6.38 6.38 420.0 2
Sodium/hydrogen exchanger 2
CHEMBL3770
 IC50 6.3 6.3 500.0 1
Sodium/hydrogen exchanger 2
CHEMBL3770
 Ki 6.3 6.3 500.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.08 5.1829 825.0 7
Unchecked
CHEMBL612545
 IC50 6.04 5.1675 920.0 4
Sodium/hydrogen exchanger 3
CHEMBL3879842
 IC50 5.62 5.62 2400.0 1
Sodium/hydrogen exchanger 3
CHEMBL3879842
 Ki 5.62 5.62 2400.0 2
Sodium/hydrogen exchanger
CHEMBL5418
 IC50 5.06 5.06 8700.0 1
Opioid receptors; mu & delta
CHEMBL2095149
 EC50 5.02 5.02 9569.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 4.19 4.19 64072.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 EC50 4.07 4.07 85847.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/hydrogen exchanger 1 IC50 = 3.7 nM 8.43 Inhibition of human NHE-1 37300915
Sodium/hydrogen exchanger 1 IC50 = 10.0 nM 8.0 Inhibition of rat NHE1 -
Sodium/hydrogen exchanger 1 Ki = 10.0 nM 8.0 Inhibition of rat NHE1 expressed in chinese hamster AP1 cells assessed as inhibi... -
Sodium/hydrogen exchanger 1 Ki = 10.0 nM 8.0 Inhibition of rat NHE-1 -
Sodium/hydrogen exchanger 1 Ki = 20.0 nM 7.7 Inhibition of rabbit NHE-1 -
Sodium/hydrogen exchanger 1 Ki = 20.0 nM 7.7 Inhibition of rabbit NHE1 -
Sodium/hydrogen exchanger 1 IC50 = 20.0 nM 7.7 Inhibition of rabbit NHE1 -
Sodium/hydrogen exchanger 2 Ki = 80.0 nM 7.1 Inhibition of rat NHE-2 -
Sodium/hydrogen exchanger 2 Ki = 80.0 nM 7.1 Inhibition of rat NHE2 -
Sodium/hydrogen exchanger 5 Ki = 420.0 nM 6.38 Inhibition of NHE-5 (unknown origin) -
Sodium/hydrogen exchanger 5 Ki = 420.0 nM 6.38 Inhibition of full length human C-terminal HA-tagged human NHE5 expressed in chi... -
Sodium/hydrogen exchanger 5 IC50 = 420.0 nM 6.38 Inhibition of NHE5 (unknown origin) -
Sodium/hydrogen exchanger 1 IC50 = 500.0 nM 6.3 Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake 38308950
Sodium/hydrogen exchanger 2 IC50 = 500.0 nM 6.3 Inhibition of rabbit NHE2 -
Sodium/hydrogen exchanger 2 Ki = 500.0 nM 6.3 Inhibition of rabbit NHE-2 -
Sodium/hydrogen exchanger 2 Ki = 500.0 nM 6.3 Inhibition of rabbit NHE2 -
Sodium/hydrogen exchanger 1 IC50 = 800.0 nM 6.1 Inhibition of human wild type NHE1 expressed in chinese hamster AP1 cells assess... 17493937
Plasmodium falciparum IC50 = 825.0 nM 6.08 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in RBCs by fi... 20547797
Unchecked IC50 = 920.0 nM 6.04 Inhibition of Pleuronectes americanus NHE1 TM4 mutant containing VFFLF sequence ... 17493937
Sodium/hydrogen exchanger 3 Ki = 2400.0 nM 5.62 Inhibition of rat NHE-3 -

Literature References

PubMed DOI Target Context # Activities
17493937 10.1074/jbc.m701637200 Unchecked 7
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
17493937 10.1074/jbc.m701637200 Sodium/hydrogen exchanger 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
17493937 10.1074/jbc.m701637200 Sodium/hydrogen exchanger 1 1
17417631 10.1038/nchembio873 Unchecked 1
20547797 10.1128/aac.00431-10 Plasmodium falciparum 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
38308950 10.1016/j.ejmech.2024.116170 Sodium/hydrogen exchanger 1 1
37300915 10.1016/j.ejmech.2023.115544 Sodium/hydrogen exchanger 1 1

Data from ChEMBL 36 via Core Engine