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Compound Detail

CHEMBL427409

NEAMINE
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NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427409
Name NEAMINE
Phase Preclinical
Structure Type MOL
InChI Key SYJXFKPQNSDJLI-HKEUSBCWSA-N
10
Targets
35
Activities
4
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
-5.12
ALogP
10
HBA
8
HBD
203.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H26N4O6
MW 322.36
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 1.81

Activity Summary

IC50 16 meas. best 6.34
Kd 16 meas. best 6.0
EC50 2 meas. best 5.02
Ki 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal RNA A-site
CHEMBL614640
 IC50 6.34 6.34 460.0 1
No relevant target
CHEMBL2362975
 Kd 6.0 6.0 1000.0 1
Bacterial 70S ribosome
CHEMBL2363135
 IC50 5.3 5.3 5000.0 2
Ribosomal RNA A-site
CHEMBL614640
 Kd 5.3 5.18 5000.0 3
Unchecked
CHEMBL612545
 Kd 5.27 4.895 5400.0 6
Nucleic Acid
CHEMBL345
 EC50 5.02 5.02 9500.0 1
Unchecked
CHEMBL612545
 EC50 5.02 5.02 9500.0 1
Unchecked
CHEMBL612545
 IC50 5.0 4.4667 10000.0 3
Nucleic Acid
CHEMBL345
 Kd 4.72 4.67 19000.0 2
Protein Rev
CHEMBL1293282
 IC50 4.68 4.68 21000.0 1
Human immunodeficiency virus type 1 REV
CHEMBL3852
 IC50 4.68 4.68 21000.0 1
Protein Tat
CHEMBL4609
 IC50 4.55 4.55 28000.0 1
Lecithin retinol acyltransferase
CHEMBL2202
 IC50 4.41 4.41 38600.0 1
Lethal factor
CHEMBL4372
 Ki 4.37 4.37 42900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal RNA A-site IC50 = 460.0 nM 6.34 Binding affinity to 16S rRNA A-site in Escherichia coli S30 extract assessed as ... 27509271
No relevant target Kd = 1000.0 nM 6.0 Dissociation constant of the compound 15293991
Bacterial 70S ribosome IC50 = 5000.0 nM 5.3 Binding affinity to Escherichia coli ribosome assessed as inhibition of transcri... 21041083
Bacterial 70S ribosome IC50 = 5000.0 nM 5.3 Binding affinity to Escherichia coli ribosome assessed as inhibition of transcri... 24457095
Ribosomal RNA A-site Kd = 5000.0 nM 5.3 Dissociation constant against 16S rRNA A-site 16168642
Unchecked Kd = 5400.0 nM 5.27 Binding affinity to HIV-1 RRE RNA by fluorescence anisotropy 25819332
Ribosomal RNA A-site Kd = 7390.0 nM 5.13 Binding affinity to bacterial ribosomal A site RNA oligonucleotide 16942021
Ribosomal RNA A-site Kd = 7800.0 nM 5.11 Binding affinity of aminoglycoside to 16S ribosomal RNA A-site in Escherichia co... 11206440
Unchecked EC50 = 9500.0 nM 5.02 Binding affinity to 2AP-labelled duplex RNA (unknown origin) by fluorescence spe... 24457095
Nucleic Acid EC50 = 9500.0 nM 5.02 Binding affinity to RNA by RNA fluorescence assay 21041083
Unchecked IC50 = 10000.0 nM 5.0 Effect against trans-activation responsive RNA-binding protein at pH 7.4 (50 mM ... 16153833
Unchecked Kd = 10000.0 nM 5.0 Binding affinity to biotinylated Escherichia coli 16S rRNA A-site 28018574
Unchecked Kd = 11000.0 nM 4.96 Binding affinity to 16S RNA by surface plasmon resonance 18829307
Unchecked Kd = 11000.0 nM 4.96 Binding affinity to trans-activation response RNA by surface plasmon resonance 18829307
Nucleic Acid Kd = 19000.0 nM 4.72 Binding affinity to A site of biotinylated 16S rRNA (unknown origin) by surface ... 19327991
Protein Rev IC50 = 21000.0 nM 4.68 Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein ... 30477891
Human immunodeficiency virus type 1 REV IC50 = 21000.0 nM 4.68 Inhibitory activity against peptide binding to the RRE RNA was determined 11229778
Nucleic Acid Kd = 24000.0 nM 4.62 Binding affinity to biotinylated HIV1 trans-activation response element RNA by s... 19327991
Unchecked Kd = 24900.0 nM 4.6 Binding affinity to 5'-FAM-pre-miR-17 (unknown origin) after 4 hrs by fluorescen... 26264847
Unchecked Kd = 26000.0 nM 4.58 Binding affinity to 18S RNA by surface plasmon resonance 18829307

Literature References

PubMed DOI Target Context # Activities
26264847 10.1016/j.bmc.2015.07.062 Unchecked 16
20000576 10.1021/jm900615h Pseudomonas aeruginosa 10
24083676 10.1021/jm401148j Staphylococcus aureus 8
20000576 10.1021/jm900615h Staphylococcus aureus 8
9934457 10.1016/s0960-894x(98)00633-7 Unchecked 6
27690420 10.1021/acs.jmedchem.6b00818 Pseudomonas aeruginosa 4
18829307 10.1016/j.bmcl.2008.09.062 Unchecked 4
24457095 10.1016/j.bmc.2013.12.068 Escherichia coli 4
27823890 10.1016/j.ejmech.2016.10.054 Escherichia coli 4
28018574 10.1039/c2md00253a Unchecked 4
30282323 10.1016/j.ejmech.2018.08.022 Pseudomonas aeruginosa 4
27823890 10.1016/j.ejmech.2016.10.054 Klebsiella aerogenes 4
12617917 10.1016/s0960-894x(02)01073-9 Lecithin retinol acyltransferase 4
24083676 10.1021/jm401148j Escherichia coli 3
30282323 10.1016/j.ejmech.2018.08.022 Staphylococcus aureus 3
20000576 10.1021/jm900615h Escherichia coli 3
27690420 10.1021/acs.jmedchem.6b00818 Staphylococcus aureus 3
24083676 10.1021/jm401148j Pseudomonas aeruginosa 3
17416529 10.1016/j.bmc.2007.03.056 Cavia porcellus 3
27690420 10.1021/acs.jmedchem.6b00818 Escherichia coli 3

Data from ChEMBL 36 via Core Engine